(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

C126H213N35O33 — CID 168800658

About (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

(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 (PubChem CID 168800658) has the molecular formula C126H213N35O33 and a molecular weight of 2746.30 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 168800658
• Molecular Formula: C126H213N35O33
• Molecular Weight: 2746.30 g/mol
• Exact Mass: 2744.61
• IUPAC Name: (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
• SMILES: C#CCOCCOCCOCCOCCC(=O)N1C[C@@H](C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=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](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=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](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)C1
• InChI: InChI=1S/C126H213N35O33/c1-14-54-191-56-58-193-60-61-194-59-57-192-55-41-98(166)161-66-78(103(167)139-80(27-25-68(2)3)105(169)143-90(37-50-135)117(181)159-101(74(12)164)125(189)151-86(33-46-131)109(173)149-92-39-52-137-123(187)99(72(10)162)157-115(179)88(35-48-133)145-107(171)82(29-42-127)147-119(183)94(62-70(6)7)153-121(185)96(64-76-21-17-15-18-22-76)155-111(175)84(31-44-129)141-113(92)177)79(67-161)104(168)140-81(28-26-69(4)5)106(170)144-91(38-51-136)118(182)160-102(75(13)165)126(190)152-87(34-47-132)110(174)150-93-40-53-138-124(188)100(73(11)163)158-116(180)89(36-49-134)146-108(172)83(30-43-128)148-120(184)95(63-71(8)9)154-122(186)97(65-77-23-19-16-20-24-77)156-112(176)85(32-45-130)142-114(93)178/h1,15-24,68-75,78-97,99-102,162-165H,25-67,127-136H2,2-13H3,(H,137,187)(H,138,188)(H,139,167)(H,140,168)(H,141,177)(H,142,178)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,183)(H,148,184)(H,149,173)(H,150,174)(H,151,189)(H,152,190)(H,153,185)(H,154,186)(H,155,175)(H,156,176)(H,157,179)(H,158,180)(H,159,181)(H,160,182)/t72-,73-,74-,75-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97-,99+,100+,101+,102+/m1/s1
• InChIKey: JPTQARKRPCIZOT-YQIBNUJISA-N
• XLogP: -14.68
• TPSA: 1096.75 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 43
• Rotatable Bonds: 71
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2746.30
LogP ≤ 5	-14.68
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#CCOCCOCCOCCOCCC(=O)N1C[C@@H](C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=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](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=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](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)C1.

What is the InChIKey of (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?

The InChIKey is JPTQARKRPCIZOT-YQIBNUJISA-N. The full InChI is InChI=1S/C126H213N35O33/c1-14-54-191-56-58-193-60-61-194-59-57-192-55-41-98(166)161-66-78(103(167)139-80(27-25-68(2)3)105(169)143-90(37-50-135)117(181)159-101(74(12)164)125(189)151-86(33-46-131)109(173)149-92-39-52-137-123(187)99(72(10)162)157-115(179)88(35-48-133)145-107(171)82(29-42-127)147-119(183)94(62-70(6)7)153-121(185)96(64-76-21-17-15-18-22-76)155-111(175)84(31-44-129)141-113(92)177)79(67-161)104(168)140-81(28-26-69(4)5)106(170)144-91(38-51-136)118(182)160-102(75(13)165)126(190)152-87(34-47-132)110(174)150-93-40-53-138-124(188)100(73(11)163)158-116(180)89(36-49-134)146-108(172)83(30-43-128)148-120(184)95(63-71(8)9)154-122(186)97(65-77-23-19-16-20-24-77)156-112(176)85(32-45-130)142-114(93)178/h1,15-24,68-75,78-97,99-102,162-165H,25-67,127-136H2,2-13H3,(H,137,187)(H,138,188)(H,139,167)(H,140,168)(H,141,177)(H,142,178)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,183)(H,148,184)(H,149,173)(H,150,174)(H,151,189)(H,152,190)(H,153,185)(H,154,186)(H,155,175)(H,156,176)(H,157,179)(H,158,180)(H,159,181)(H,160,182)/t72-,73-,74-,75-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97-,99+,100+,101+,102+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 2746.30 g/mol, XLogP of -14.68, 71 rotatable bonds, 38 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 168800658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).