2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine

C51H67N17O6 — CID 71524447

About 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine

2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine (PubChem CID 71524447) has the molecular formula C51H67N17O6 and a molecular weight of 1014.21 g/mol. Its IUPAC name is 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine
• PubChem CID: 71524447
• Molecular Formula: C51H67N17O6
• Molecular Weight: 1014.21 g/mol
• Exact Mass: 1013.55
• IUPAC Name: 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CC(CCN=C(N)N)C2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C51H67N17O6/c52-48(53)58-19-8-16-37-42(69)64-38(17-9-20-59-49(54)55)46(73)68-51(25-30(26-51)18-21-60-50(56)57)47(74)67-41(24-32-28-62-36-15-7-5-13-34(32)36)45(72)65-39(22-29-10-2-1-3-11-29)43(70)66-40(44(71)63-37)23-31-27-61-35-14-6-4-12-33(31)35/h1-7,10-15,27-28,30,37-41,61-62H,8-9,16-26H2,(H,63,71)(H,64,69)(H,65,72)(H,66,70)(H,67,74)(H,68,73)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t30?,37-,38-,39-,40-,41-,51?/m0/s1
• InChIKey: YSDUAUBZPCWYLR-JZHGJBETSA-N
• XLogP: -0.85
• TPSA: 399.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.21
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	9

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 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine (CID 71524447) is 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine?

The canonical SMILES for 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CC(CCN=C(N)N)C2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine?

The InChIKey is YSDUAUBZPCWYLR-JZHGJBETSA-N. The full InChI is InChI=1S/C51H67N17O6/c52-48(53)58-19-8-16-37-42(69)64-38(17-9-20-59-49(54)55)46(73)68-51(25-30(26-51)18-21-60-50(56)57)47(74)67-41(24-32-28-62-36-15-7-5-13-34(32)36)45(72)65-39(22-29-10-2-1-3-11-29)43(70)66-40(44(71)63-37)23-31-27-61-35-14-6-4-12-33(31)35/h1-7,10-15,27-28,30,37-41,61-62H,8-9,16-26H2,(H,63,71)(H,64,69)(H,65,72)(H,66,70)(H,67,74)(H,68,73)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t30?,37-,38-,39-,40-,41-,51?/m0/s1.

What are the key properties of 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine?

2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine has a molecular weight of 1014.21 g/mol, XLogP of -0.85, 17 rotatable bonds, 14 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine is sourced from PubChem (CID 71524447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).