(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

C124H209N35O33 — CID 168764949

About (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

(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 (PubChem CID 168764949) has the molecular formula C124H209N35O33 and a molecular weight of 2718.25 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 168764949
• Molecular Formula: C124H209N35O33
• Molecular Weight: 2718.25 g/mol
• Exact Mass: 2716.58
• IUPAC Name: (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
• SMILES: C#CCOCCOCCOCCOCCC(=O)N1C[C@@H](C(=O)N[C@H](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)CC)[C@H](C(=O)N[C@H](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)CC)C1
• InChI: InChI=1S/C124H209N35O33/c1-14-52-189-54-56-191-58-59-192-57-55-190-53-39-94(164)159-64-76(101(165)153-95(68(8)15-2)121(185)145-86(35-48-133)113(177)157-99(72(12)162)123(187)147-82(31-44-129)105(169)143-88-37-50-135-119(183)97(70(10)160)155-111(175)84(33-46-131)139-103(167)78(27-40-125)141-115(179)90(60-66(4)5)149-117(181)92(62-74-23-19-17-20-24-74)151-107(171)80(29-42-127)137-109(88)173)77(65-159)102(166)154-96(69(9)16-3)122(186)146-87(36-49-134)114(178)158-100(73(13)163)124(188)148-83(32-45-130)106(170)144-89-38-51-136-120(184)98(71(11)161)156-112(176)85(34-47-132)140-104(168)79(28-41-126)142-116(180)91(61-67(6)7)150-118(182)93(63-75-25-21-18-22-26-75)152-108(172)81(30-43-128)138-110(89)174/h1,17-26,66-73,76-93,95-100,160-163H,15-16,27-65,125-134H2,2-13H3,(H,135,183)(H,136,184)(H,137,173)(H,138,174)(H,139,167)(H,140,168)(H,141,179)(H,142,180)(H,143,169)(H,144,170)(H,145,185)(H,146,186)(H,147,187)(H,148,188)(H,149,181)(H,150,182)(H,151,171)(H,152,172)(H,153,165)(H,154,166)(H,155,175)(H,156,176)(H,157,177)(H,158,178)/t68-,69-,70+,71+,72+,73+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,95-,96-,97-,98-,99-,100-/m0/s1
• InChIKey: JNHYXRSLKIJBDF-NMWMLPPGSA-N
• XLogP: -15.46
• TPSA: 1096.75 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 43
• Rotatable Bonds: 69
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2718.25
LogP ≤ 5	-15.46
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#CCOCCOCCOCCOCCC(=O)N1C[C@@H](C(=O)N[C@H](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)CC)[C@H](C(=O)N[C@H](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)CC)C1.

What is the InChIKey of (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?

The InChIKey is JNHYXRSLKIJBDF-NMWMLPPGSA-N. The full InChI is InChI=1S/C124H209N35O33/c1-14-52-189-54-56-191-58-59-192-57-55-190-53-39-94(164)159-64-76(101(165)153-95(68(8)15-2)121(185)145-86(35-48-133)113(177)157-99(72(12)162)123(187)147-82(31-44-129)105(169)143-88-37-50-135-119(183)97(70(10)160)155-111(175)84(33-46-131)139-103(167)78(27-40-125)141-115(179)90(60-66(4)5)149-117(181)92(62-74-23-19-17-20-24-74)151-107(171)80(29-42-127)137-109(88)173)77(65-159)102(166)154-96(69(9)16-3)122(186)146-87(36-49-134)114(178)158-100(73(13)163)124(188)148-83(32-45-130)106(170)144-89-38-51-136-120(184)98(71(11)161)156-112(176)85(34-47-132)140-104(168)79(28-41-126)142-116(180)91(61-67(6)7)150-118(182)93(63-75-25-21-18-22-26-75)152-108(172)81(30-43-128)138-110(89)174/h1,17-26,66-73,76-93,95-100,160-163H,15-16,27-65,125-134H2,2-13H3,(H,135,183)(H,136,184)(H,137,173)(H,138,174)(H,139,167)(H,140,168)(H,141,179)(H,142,180)(H,143,169)(H,144,170)(H,145,185)(H,146,186)(H,147,187)(H,148,188)(H,149,181)(H,150,182)(H,151,171)(H,152,172)(H,153,165)(H,154,166)(H,155,175)(H,156,176)(H,157,177)(H,158,178)/t68-,69-,70+,71+,72+,73+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,95-,96-,97-,98-,99-,100-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 2718.25 g/mol, XLogP of -15.46, 69 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,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 is sourced from PubChem (CID 168764949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).