(3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

C73H118N14O13 — CID 89195684

About (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

(3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (PubChem CID 89195684) has the molecular formula C73H118N14O13 and a molecular weight of 1399.83 g/mol. Its IUPAC name is (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

Molecular Properties

• Compound Name: (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• PubChem CID: 89195684
• Molecular Formula: C73H118N14O13
• Molecular Weight: 1399.83 g/mol
• Exact Mass: 1398.90
• IUPAC Name: (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(OC)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C73H118N14O13/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-23-36-63(89)77-41-42-99-43-44-100-50-64(90)81-57(32-7-5-2)67(92)84-59-37-38-65(98-3)78-39-27-26-34-56(66(74)91)82-70(95)61(46-52-48-80-55-33-25-24-31-54(52)55)85-68(93)58(35-28-40-79-73(75)76)83-69(94)60(45-51-29-21-20-22-30-51)86-71(96)62-47-53(88)49-87(62)72(59)97/h20-22,24-25,29-31,33,48,53,56-62,65,78,80,88H,4-19,23,26-28,32,34-47,49-50H2,1-3H3,(H2,74,91)(H,77,89)(H,81,90)(H,82,95)(H,83,94)(H,84,92)(H,85,93)(H,86,96)(H4,75,76,79)/t53-,56?,57+,58+,59+,60-,61+,62?,65?/m1/s1
• InChIKey: GKDSPWFTRCZDOA-NTENIWPDSA-N
• XLogP: 4.49
• TPSA: 407.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.83
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The IUPAC name of (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide (CID 89195684) is (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide.

What is the SMILES notation for (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The canonical SMILES for (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(OC)NCCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

The InChIKey is GKDSPWFTRCZDOA-NTENIWPDSA-N. The full InChI is InChI=1S/C73H118N14O13/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-23-36-63(89)77-41-42-99-43-44-100-50-64(90)81-57(32-7-5-2)67(92)84-59-37-38-65(98-3)78-39-27-26-34-56(66(74)91)82-70(95)61(46-52-48-80-55-33-25-24-31-54(52)55)85-68(93)58(35-28-40-79-73(75)76)83-69(94)60(45-51-29-21-20-22-30-51)86-71(96)62-47-53(88)49-87(62)72(59)97/h20-22,24-25,29-31,33,48,53,56-62,65,78,80,88H,4-19,23,26-28,32,34-47,49-50H2,1-3H3,(H2,74,91)(H,77,89)(H,81,90)(H,82,95)(H,83,94)(H,84,92)(H,85,93)(H,86,96)(H4,75,76,79)/t53-,56?,57+,58+,59+,60-,61+,62?,65?/m1/s1.

What are the key properties of (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide?

(3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide has a molecular weight of 1399.83 g/mol, XLogP of 4.49, 40 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,15S,18S,21R,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-6-methoxy-3-[[(2S)-2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-2,14,17,20,23-pentaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide is sourced from PubChem (CID 89195684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).