(2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide

C49H63N11O7 — CID 11378032

About (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide (PubChem CID 11378032) has the molecular formula C49H63N11O7 and a molecular weight of 918.11 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide
• PubChem CID: 11378032
• Molecular Formula: C49H63N11O7
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.49
• IUPAC Name: (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-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](CC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C49H63N11O7/c1-30(61)55-38(24-31-14-5-2-6-15-31)44(63)60-42-29-54-43(62)37(22-13-23-52-49(50)51)56-47(66)41(27-34-28-53-36-21-12-11-20-35(34)36)59-46(65)39(25-32-16-7-3-8-17-32)57-45(64)40(58-48(42)67)26-33-18-9-4-10-19-33/h2,4-6,9-12,14-15,18-21,28,32,37-42,53H,3,7-8,13,16-17,22-27,29H2,1H3,(H,54,62)(H,55,61)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,63)(H4,50,51,52)/t37-,38-,39+,40-,41-,42?/m0/s1
• InChIKey: XTWAUVOGMFRDHA-MIWCXTBCSA-N
• XLogP: 1.28
• TPSA: 283.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	10
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-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide (CID 11378032) is (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-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](CC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide?

The InChIKey is XTWAUVOGMFRDHA-MIWCXTBCSA-N. The full InChI is InChI=1S/C49H63N11O7/c1-30(61)55-38(24-31-14-5-2-6-15-31)44(63)60-42-29-54-43(62)37(22-13-23-52-49(50)51)56-47(66)41(27-34-28-53-36-21-12-11-20-35(34)36)59-46(65)39(25-32-16-7-3-8-17-32)57-45(64)40(58-48(42)67)26-33-18-9-4-10-19-33/h2,4-6,9-12,14-15,18-21,28,32,37-42,53H,3,7-8,13,16-17,22-27,29H2,1H3,(H,54,62)(H,55,61)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,63)(H4,50,51,52)/t37-,38-,39+,40-,41-,42?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide has a molecular weight of 918.11 g/mol, XLogP of 1.28, 15 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,6S,9R,12S)-12-benzyl-9-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-phenylpropanamide is sourced from PubChem (CID 11378032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).