2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

C49H65N17O6 — CID 11400426

About 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (PubChem CID 11400426) has the molecular formula C49H65N17O6 and a molecular weight of 988.17 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• PubChem CID: 11400426
• Molecular Formula: C49H65N17O6
• Molecular Weight: 988.17 g/mol
• Exact Mass: 987.53
• IUPAC Name: 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(24-29-26-59-33-15-6-4-13-31(29)33)45(71)63-37(19-10-22-58-49(54)55)42(68)64-38(44(70)62-35)23-28-11-2-1-3-12-28/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t35-,36+,37-,38-,39-,40-/m0/s1
• InChIKey: NUAFTYKKXYBVNB-YZBIKCAPSA-N
• XLogP: -1.24
• TPSA: 399.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.17
LogP ≤ 5	-1.24
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-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (CID 11400426) is 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The InChIKey is NUAFTYKKXYBVNB-YZBIKCAPSA-N. The full InChI is InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(24-29-26-59-33-15-6-4-13-31(29)33)45(71)63-37(19-10-22-58-49(54)55)42(68)64-38(44(70)62-35)23-28-11-2-1-3-12-28/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t35-,36+,37-,38-,39-,40-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine has a molecular weight of 988.17 g/mol, XLogP of -1.24, 18 rotatable bonds, 14 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is sourced from PubChem (CID 11400426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).