(2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide

C46H63N11O7 — CID 11239962

About (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide (PubChem CID 11239962) has the molecular formula C46H63N11O7 and a molecular weight of 882.08 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
• PubChem CID: 11239962
• Molecular Formula: C46H63N11O7
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.49
• IUPAC Name: (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C46H63N11O7/c1-28(58)52-36(24-30-14-6-3-7-15-30)42(61)56-38-27-51-40(59)34(18-10-22-49-46(47)48)53-43(62)37(25-31-26-50-33-17-9-8-16-32(31)33)55-41(60)35(21-20-29-12-4-2-5-13-29)54-44(63)39-19-11-23-57(39)45(38)64/h3,6-9,14-17,26,29,34-39,50H,2,4-5,10-13,18-25,27H2,1H3,(H,51,59)(H,52,58)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H4,47,48,49)/t34-,35+,36-,37-,38?,39?/m0/s1
• InChIKey: PPXYFVULGWBOJO-OJUUCBCHSA-N
• XLogP: 0.93
• TPSA: 275.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	0.93
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 (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide (CID 11239962) is (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The InChIKey is PPXYFVULGWBOJO-OJUUCBCHSA-N. The full InChI is InChI=1S/C46H63N11O7/c1-28(58)52-36(24-30-14-6-3-7-15-30)42(61)56-38-27-51-40(59)34(18-10-22-49-46(47)48)53-43(62)37(25-31-26-50-33-17-9-8-16-32(31)33)55-41(60)35(21-20-29-12-4-2-5-13-29)54-44(63)39-19-11-23-57(39)45(38)64/h3,6-9,14-17,26,29,34-39,50H,2,4-5,10-13,18-25,27H2,1H3,(H,51,59)(H,52,58)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H4,47,48,49)/t34-,35+,36-,37-,38?,39?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide has a molecular weight of 882.08 g/mol, XLogP of 0.93, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(7S,10S,13R)-13-(2-cyclohexylethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 11239962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).