(3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide

C74H117N15O16 — CID 89195676

About (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide

(3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide (PubChem CID 89195676) has the molecular formula C74H117N15O16 and a molecular weight of 1472.84 g/mol. Its IUPAC name is (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide.

Molecular Properties

• Compound Name: (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide
• PubChem CID: 89195676
• Molecular Formula: C74H117N15O16
• Molecular Weight: 1472.84 g/mol
• Exact Mass: 1471.88
• IUPAC Name: (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide
• SMILES: CCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C74H117N15O16/c1-3-5-7-8-9-10-11-12-18-30-64(92)79-35-37-102-39-41-104-49-65(93)80-36-38-103-40-42-105-50-66(94)83-58(26-6-4-2)68(96)86-60-32-31-53(90)47-78-33-21-14-17-28-57(67(75)95)84-71(99)62(44-52-46-82-56-27-20-19-25-55(52)56)87-69(97)59(29-22-34-81-74(76)77)85-70(98)61(43-51-23-15-13-16-24-51)88-72(100)63-45-54(91)48-89(63)73(60)101/h13,15-16,19-20,23-25,27,46,54,57-63,78,82,91H,3-12,14,17-18,21-22,26,28-45,47-50H2,1-2H3,(H2,75,95)(H,79,92)(H,80,93)(H,83,94)(H,84,99)(H,85,98)(H,86,96)(H,87,97)(H,88,100)(H4,76,77,81)/t54-,57+,58+,59+,60+,61?,62+,63+/m1/s1
• InChIKey: ZTQXGZAWOSFQGS-OXGDRSECSA-N
• XLogP: 1.29
• TPSA: 462.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.84
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide?

The IUPAC name of (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide (CID 89195676) is (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide.

What is the SMILES notation for (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide?

The canonical SMILES for (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide is CCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide?

The InChIKey is ZTQXGZAWOSFQGS-OXGDRSECSA-N. The full InChI is InChI=1S/C74H117N15O16/c1-3-5-7-8-9-10-11-12-18-30-64(92)79-35-37-102-39-41-104-49-65(93)80-36-38-103-40-42-105-50-66(94)83-58(26-6-4-2)68(96)86-60-32-31-53(90)47-78-33-21-14-17-28-57(67(75)95)84-71(99)62(44-52-46-82-56-27-20-19-25-55(52)56)87-69(97)59(29-22-34-81-74(76)77)85-70(98)61(43-51-23-15-13-16-24-51)88-72(100)63-45-54(91)48-89(63)73(60)101/h13,15-16,19-20,23-25,27,46,54,57-63,78,82,91H,3-12,14,17-18,21-22,26,28-45,47-50H2,1-2H3,(H2,75,95)(H,79,92)(H,80,93)(H,83,94)(H,84,99)(H,85,98)(H,86,96)(H,87,97)(H,88,100)(H4,76,77,81)/t54-,57+,58+,59+,60+,61?,62+,63+/m1/s1.

What are the key properties of (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide?

(3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide has a molecular weight of 1472.84 g/mol, XLogP of 1.29, 41 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,14S,17S,20S,26S,28R)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[2-[2-[2-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-28-hydroxy-17-(1H-indol-3-ylmethyl)-2,6,16,19,22,25-hexaoxo-1,8,15,18,21,24-hexazabicyclo[24.3.0]nonacosane-14-carboxamide is sourced from PubChem (CID 89195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).