(2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide

C43H63N13O8 — CID 89295679

About (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide

(2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide (PubChem CID 89295679) has the molecular formula C43H63N13O8 and a molecular weight of 890.06 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide
• PubChem CID: 89295679
• Molecular Formula: C43H63N13O8
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.49
• IUPAC Name: (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide
• SMILES: CN[C@H]1CCC(=O)CNCCCC[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](CC(N)=O)NC1=O
• InChI: InChI=1S/C43H63N13O8/c1-48-31-17-16-27(57)24-49-18-8-7-14-30(37(45)59)52-41(63)34(21-26-23-51-29-13-6-5-12-28(26)29)55-39(61)32(15-9-19-50-43(46)47)53-40(62)33(20-25-10-3-2-4-11-25)54-42(64)35(22-36(44)58)56-38(31)60/h2-6,10-13,23,30-35,42,48-49,51,54,64H,7-9,14-22,24H2,1H3,(H2,44,58)(H2,45,59)(H,52,63)(H,53,62)(H,55,61)(H,56,60)(H4,46,47,50)/t30-,31-,32-,33+,34-,35-,42?/m0/s1
• InChIKey: OQOJFSGWLZQTPD-VKGYPLGGSA-N
• XLogP: -2.71
• TPSA: 356.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide (CID 89295679) is (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide is CN[C@H]1CCC(=O)CNCCCC[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](CC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide?

The InChIKey is OQOJFSGWLZQTPD-VKGYPLGGSA-N. The full InChI is InChI=1S/C43H63N13O8/c1-48-31-17-16-27(57)24-49-18-8-7-14-30(37(45)59)52-41(63)34(21-26-23-51-29-13-6-5-12-28(26)29)55-39(61)32(15-9-19-50-43(46)47)53-40(62)33(20-25-10-3-2-4-11-25)54-42(64)35(22-36(44)58)56-38(31)60/h2-6,10-13,23,30-35,42,48-49,51,54,64H,7-9,14-22,24H2,1H3,(H2,44,58)(H2,45,59)(H,52,63)(H,53,62)(H,55,61)(H,56,60)(H4,46,47,50)/t30-,31-,32-,33+,34-,35-,42?/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide?

(2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide has a molecular weight of 890.06 g/mol, XLogP of -2.71, 12 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide is sourced from PubChem (CID 89295679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).