(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide

C123H210N38O33 — CID 168800559

IUPAC(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCC[C@H](NC(=O)[C@H]1CN(C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C[C@@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC(C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C123H210N38O33/c1-11-13-25-77(102(169)142-87(35-48-132)114(181)158-98(71(9)164)122(189)150-83(31-44-128)106(173)148-89-37-50-135-120(187)96(69(7)162)156-112(179)85(33-46-130)144-104(171)79(27-40-124)146-116(183)91(61-67(3)4)152-118(185)93(63-73-21-17-15-18-22-73)154-108(175)81(29-42-126)140-110(89)177)138-100(167)75-65-161(95(166)39-53-191-55-57-193-59-60-194-58-56-192-54-52-137-160-134)66-76(75)101(168)139-78(26-14-12-2)103(170)143-88(36-49-133)115(182)159-99(72(10)165)123(190)151-84(32-45-129)107(174)149-90-38-51-136-121(188)97(70(8)163)157-113(180)86(34-47-131)145-105(172)80(28-41-125)147-117(184)92(62-68(5)6)153-119(186)94(64-74-23-19-16-20-24-74)155-109(176)82(30-43-127)141-111(90)178/h15-24,67-72,75-94,96-99,162-165H,11-14,25-66,124-133H2,1-10H3,(H,135,187)(H,136,188)(H,138,167)(H,139,168)(H,140,177)(H,141,178)(H,142,169)(H,143,170)(H,144,171)(H,145,172)(H,146,183)(H,147,184)(H,148,173)(H,149,174)(H,150,189)(H,151,190)(H,152,185)(H,153,186)(H,154,175)(H,155,176)(H,156,179)(H,157,180)(H,158,181)(H,159,182)/t69-,70-,71-,72-,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94?,96+,97+,98?,99-/m1/s1
InChIKeyVUSMQVZHVBSAEL-CTCQABCSSA-N
MW2749.27 g/mol
LogP-14.50
Rot. Bonds73

About (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide

(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 168800559) has the molecular formula C123H210N38O33 and a molecular weight of 2749.27 g/mol. Its IUPAC name is (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
PubChem CID168800559
Molecular FormulaC123H210N38O33
Molecular Weight2749.27 g/mol
Exact Mass2747.59
IUPAC Name(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCC[C@H](NC(=O)[C@H]1CN(C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C[C@@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC(C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C123H210N38O33/c1-11-13-25-77(102(169)142-87(35-48-132)114(181)158-98(71(9)164)122(189)150-83(31-44-128)106(173)148-89-37-50-135-120(187)96(69(7)162)156-112(179)85(33-46-130)144-104(171)79(27-40-124)146-116(183)91(61-67(3)4)152-118(185)93(63-73-21-17-15-18-22-73)154-108(175)81(29-42-126)140-110(89)177)138-100(167)75-65-161(95(166)39-53-191-55-57-193-59-60-194-58-56-192-54-52-137-160-134)66-76(75)101(168)139-78(26-14-12-2)103(170)143-88(36-49-133)115(182)159-99(72(10)165)123(190)151-84(32-45-129)107(174)149-90-38-51-136-121(188)97(70(8)163)157-113(180)86(34-47-131)145-105(172)80(28-41-125)147-117(184)92(62-68(5)6)153-119(186)94(64-74-23-19-16-20-24-74)155-109(176)82(30-43-127)141-111(90)178/h15-24,67-72,75-94,96-99,162-165H,11-14,25-66,124-133H2,1-10H3,(H,135,187)(H,136,188)(H,138,167)(H,139,168)(H,140,177)(H,141,178)(H,142,169)(H,143,170)(H,144,171)(H,145,172)(H,146,183)(H,147,184)(H,148,173)(H,149,174)(H,150,189)(H,151,190)(H,152,185)(H,153,186)(H,154,175)(H,155,176)(H,156,179)(H,157,180)(H,158,181)(H,159,182)/t69-,70-,71-,72-,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94?,96+,97+,98?,99-/m1/s1
InChIKeyVUSMQVZHVBSAEL-CTCQABCSSA-N
XLogP-14.50
TPSA1145.51 Ų
H-Bond Donors38
H-Bond Acceptors44
Rotatable Bonds73
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002749.27
LogP ≤ 5-14.50
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

(3S,4S)-3-N,4-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168800658
(3S,4S)-3-N,4-N-bis[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168764949
(3S,4S)-3-N,4-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168764954
butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 130455961
butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 121446592
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]decanamide
CID 11622278
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]decanamide
CID 139401735
(4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide
CID 168800642
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CID 73161992
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 25231768
[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate
CID 130456012
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 11629514

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide (CID 168800559) is (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide is CCCC[C@H](NC(=O)[C@H]1CN(C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C[C@@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC(C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.
What is the InChIKey of (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is VUSMQVZHVBSAEL-CTCQABCSSA-N. The full InChI is InChI=1S/C123H210N38O33/c1-11-13-25-77(102(169)142-87(35-48-132)114(181)158-98(71(9)164)122(189)150-83(31-44-128)106(173)148-89-37-50-135-120(187)96(69(7)162)156-112(179)85(33-46-130)144-104(171)79(27-40-124)146-116(183)91(61-67(3)4)152-118(185)93(63-73-21-17-15-18-22-73)154-108(175)81(29-42-126)140-110(89)177)138-100(167)75-65-161(95(166)39-53-191-55-57-193-59-60-194-58-56-192-54-52-137-160-134)66-76(75)101(168)139-78(26-14-12-2)103(170)143-88(36-49-133)115(182)159-99(72(10)165)123(190)151-84(32-45-129)107(174)149-90-38-51-136-121(188)97(70(8)163)157-113(180)86(34-47-131)145-105(172)80(28-41-125)147-117(184)92(62-68(5)6)153-119(186)94(64-74-23-19-16-20-24-74)155-109(176)82(30-43-127)141-111(90)178/h15-24,67-72,75-94,96-99,162-165H,11-14,25-66,124-133H2,1-10H3,(H,135,187)(H,136,188)(H,138,167)(H,139,168)(H,140,177)(H,141,178)(H,142,169)(H,143,170)(H,144,171)(H,145,172)(H,146,183)(H,147,184)(H,148,173)(H,149,174)(H,150,189)(H,151,190)(H,152,185)(H,153,186)(H,154,175)(H,155,176)(H,156,179)(H,157,180)(H,158,181)(H,159,182)/t69-,70-,71-,72-,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94?,96+,97+,98?,99-/m1/s1.
What are the key properties of (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 2749.27 g/mol, XLogP of -14.50, 73 rotatable bonds, 38 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-[(2S)-1-[[(2S)-4-amino-1-[[(2R,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-3-N-[(2S)-1-[[(2S)-4-amino-1-[[(3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 168800559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).