(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

C54H64N8O7 — CID 25108851

About (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (PubChem CID 25108851) has the molecular formula C54H64N8O7 and a molecular weight of 937.16 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• PubChem CID: 25108851
• Molecular Formula: C54H64N8O7
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.49
• IUPAC Name: (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C54H64N8O7/c1-34(63)57-44(29-35-15-4-2-5-16-35)50(65)58-43-25-13-27-55-49(64)46(31-38-21-12-20-37-19-8-9-22-40(37)38)59-52(67)47(32-39-33-56-42-24-11-10-23-41(39)42)60-51(66)45(30-36-17-6-3-7-18-36)61-53(68)48-26-14-28-62(48)54(43)69/h2,4-5,8-12,15-16,19-24,33,36,43-48,56H,3,6-7,13-14,17-18,25-32H2,1H3,(H,55,64)(H,57,63)(H,58,65)(H,59,67)(H,60,66)(H,61,68)/t43-,44-,45+,46-,47-,48-/m0/s1
• InChIKey: PKOZYDKNIUFQDZ-QOPRFGGMSA-N
• XLogP: 4.66
• TPSA: 210.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (CID 25108851) is (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The InChIKey is PKOZYDKNIUFQDZ-QOPRFGGMSA-N. The full InChI is InChI=1S/C54H64N8O7/c1-34(63)57-44(29-35-15-4-2-5-16-35)50(65)58-43-25-13-27-55-49(64)46(31-38-21-12-20-37-19-8-9-22-40(37)38)59-52(67)47(32-39-33-56-42-24-11-10-23-41(39)42)60-51(66)45(30-36-17-6-3-7-18-36)61-53(68)48-26-14-28-62(48)54(43)69/h2,4-5,8-12,15-16,19-24,33,36,43-48,56H,3,6-7,13-14,17-18,25-32H2,1H3,(H,55,64)(H,57,63)(H,58,65)(H,59,67)(H,60,66)(H,61,68)/t43-,44-,45+,46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide has a molecular weight of 937.16 g/mol, XLogP of 4.66, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-9-(naphthalen-1-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 25108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).