2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide

C49H57N11O7 — CID 15603332

About 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide

2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide (PubChem CID 15603332) has the molecular formula C49H57N11O7 and a molecular weight of 912.07 g/mol. Its IUPAC name is 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide
• PubChem CID: 15603332
• Molecular Formula: C49H57N11O7
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.44
• IUPAC Name: 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide
• SMILES: NC(=O)CN1CCCCNC(=O)c2ccc(cc2)C(=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/C49H57N11O7/c50-42(61)30-60-25-10-9-23-53-43(62)33-19-21-34(22-20-33)44(63)57-39(26-31-12-3-1-4-13-31)47(66)58-40(27-32-14-5-2-6-15-32)46(65)56-38(18-11-24-54-49(51)52)45(64)59-41(48(60)67)28-35-29-55-37-17-8-7-16-36(35)37/h1-8,12-17,19-22,29,38-41,55H,9-11,18,23-28,30H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,63)(H,58,66)(H,59,64)(H4,51,52,54)/t38-,39-,40+,41-/m0/s1
• InChIKey: RLBCUEDNFJRDNS-SHOCBOQASA-N
• XLogP: 1.34
• TPSA: 289.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	1.34
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': 'crown_ether', '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-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide?

The IUPAC name of 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide (CID 15603332) is 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide.

What is the SMILES notation for 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide?

The canonical SMILES for 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide is NC(=O)CN1CCCCNC(=O)c2ccc(cc2)C(=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-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide?

The InChIKey is RLBCUEDNFJRDNS-SHOCBOQASA-N. The full InChI is InChI=1S/C49H57N11O7/c50-42(61)30-60-25-10-9-23-53-43(62)33-19-21-34(22-20-33)44(63)57-39(26-31-12-3-1-4-13-31)47(66)58-40(27-32-14-5-2-6-15-32)46(65)56-38(18-11-24-54-49(51)52)45(64)59-41(48(60)67)28-35-29-55-37-17-8-7-16-36(35)37/h1-8,12-17,19-22,29,38-41,55H,9-11,18,23-28,30H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,63)(H,58,66)(H,59,64)(H4,51,52,54)/t38-,39-,40+,41-/m0/s1.

What are the key properties of 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide?

2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide has a molecular weight of 912.07 g/mol, XLogP of 1.34, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide is sourced from PubChem (CID 15603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).