(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide

C44H61N11O8 — CID 59149304

About (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide

(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide (PubChem CID 59149304) has the molecular formula C44H61N11O8 and a molecular weight of 872.04 g/mol. Its IUPAC name is (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide.

Molecular Properties

• Compound Name: (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide
• PubChem CID: 59149304
• Molecular Formula: C44H61N11O8
• Molecular Weight: 872.04 g/mol
• Exact Mass: 871.47
• IUPAC Name: (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide
• SMILES: CN[C@H]1CCC(=O)CCCCC[C@@H](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)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C44H61N11O8/c1-48-34-19-18-28(56)13-6-3-7-16-32(38(45)58)51-41(61)36(22-27-24-50-31-15-9-8-14-30(27)31)53-39(59)33(17-10-20-49-44(46)47)52-40(60)35(21-26-11-4-2-5-12-26)54-42(62)37-23-29(57)25-55(37)43(34)63/h2,4-5,8-9,11-12,14-15,24,29,32-37,48,50,57H,3,6-7,10,13,16-23,25H2,1H3,(H2,45,58)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,46,47,49)/t29-,32+,33+,34+,35-,36+,37+/m1/s1
• InChIKey: WIWUAXLRMKPAFE-ZMUSGZAKSA-N
• XLogP: -0.71
• TPSA: 309.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.04
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide?

The IUPAC name of (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide (CID 59149304) is (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide.

What is the SMILES notation for (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide?

The canonical SMILES for (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide is CN[C@H]1CCC(=O)CCCCC[C@@H](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)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide?

The InChIKey is WIWUAXLRMKPAFE-ZMUSGZAKSA-N. The full InChI is InChI=1S/C44H61N11O8/c1-48-34-19-18-28(56)13-6-3-7-16-32(38(45)58)51-41(61)36(22-27-24-50-31-15-9-8-14-30(27)31)53-39(59)33(17-10-20-49-44(46)47)52-40(60)35(21-26-11-4-2-5-12-26)54-42(62)37-23-29(57)25-55(37)43(34)63/h2,4-5,8-9,11-12,14-15,24,29,32-37,48,50,57H,3,6-7,10,13,16-23,25H2,1H3,(H2,45,58)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,46,47,49)/t29-,32+,33+,34+,35-,36+,37+/m1/s1.

What are the key properties of (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide?

(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide has a molecular weight of 872.04 g/mol, XLogP of -0.71, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosane-12-carboxamide is sourced from PubChem (CID 59149304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).