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

C48H60N8O7S — CID 25109748

About (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (PubChem CID 25109748) has the molecular formula C48H60N8O7S and a molecular weight of 893.12 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• PubChem CID: 25109748
• Molecular Formula: C48H60N8O7S
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.43
• IUPAC Name: (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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](Cc2cccs2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C48H60N8O7S/c1-30(57)51-38(25-31-13-4-2-5-14-31)44(59)52-37-20-10-22-49-43(58)41(28-34-17-12-24-64-34)54-46(61)40(27-33-29-50-36-19-9-8-18-35(33)36)53-45(60)39(26-32-15-6-3-7-16-32)55-47(62)42-21-11-23-56(42)48(37)63/h2,4-5,8-9,12-14,17-19,24,29,32,37-42,50H,3,6-7,10-11,15-16,20-23,25-28H2,1H3,(H,49,58)(H,51,57)(H,52,59)(H,53,60)(H,54,61)(H,55,62)/t37-,38-,39+,40-,41-,42-/m0/s1
• InChIKey: YGJKWCVMYKAYOD-LVRNBHEBSA-N
• XLogP: 3.57
• TPSA: 210.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (CID 25109748) is (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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](Cc2cccs2)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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The InChIKey is YGJKWCVMYKAYOD-LVRNBHEBSA-N. The full InChI is InChI=1S/C48H60N8O7S/c1-30(57)51-38(25-31-13-4-2-5-14-31)44(59)52-37-20-10-22-49-43(58)41(28-34-17-12-24-64-34)54-46(61)40(27-33-29-50-36-19-9-8-18-35(33)36)53-45(60)39(26-32-15-6-3-7-16-32)55-47(62)42-21-11-23-56(42)48(37)63/h2,4-5,8-9,12-14,17-19,24,29,32,37-42,50H,3,6-7,10-11,15-16,20-23,25-28H2,1H3,(H,49,58)(H,51,57)(H,52,59)(H,53,60)(H,54,61)(H,55,62)/t37-,38-,39+,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide has a molecular weight of 893.12 g/mol, XLogP of 3.57, 11 rotatable bonds, 7 hydrogen bond donors, and 8 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)-2,8,11,14,17-pentaoxo-9-(thiophen-2-ylmethyl)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 25109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).