2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide

C45H57N11O7 — CID 15603022

About 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide

2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide (PubChem CID 15603022) has the molecular formula C45H57N11O7 and a molecular weight of 864.02 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide
• PubChem CID: 15603022
• Molecular Formula: C45H57N11O7
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.44
• IUPAC Name: 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide
• SMILES: NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C45H57N11O7/c46-38(57)28-56-23-11-22-49-39(58)19-9-20-40(59)52-35(24-29-12-3-1-4-13-29)42(61)54-36(25-30-14-5-2-6-15-30)43(62)53-34(18-10-21-50-45(47)48)41(60)55-37(44(56)63)26-31-27-51-33-17-8-7-16-32(31)33/h1-8,12-17,27,34-37,51H,9-11,18-26,28H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)(H4,47,48,50)/t34-,35-,36+,37-/m0/s1
• InChIKey: WHZKFEICBSTSDE-FBBJYXRJSA-N
• XLogP: 0.19
• TPSA: 289.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide?

The IUPAC name of 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide (CID 15603022) is 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide?

The canonical SMILES for 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide is NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide?

The InChIKey is WHZKFEICBSTSDE-FBBJYXRJSA-N. The full InChI is InChI=1S/C45H57N11O7/c46-38(57)28-56-23-11-22-49-39(58)19-9-20-40(59)52-35(24-29-12-3-1-4-13-29)42(61)54-36(25-30-14-5-2-6-15-30)43(62)53-34(18-10-21-50-45(47)48)41(60)55-37(44(56)63)26-31-27-51-33-17-8-7-16-32(31)33/h1-8,12-17,27,34-37,51H,9-11,18-26,28H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)(H4,47,48,50)/t34-,35-,36+,37-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide?

2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide has a molecular weight of 864.02 g/mol, XLogP of 0.19, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide is sourced from PubChem (CID 15603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).