(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide

C38H63N7O10 — CID 160866171

About (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide (PubChem CID 160866171) has the molecular formula C38H63N7O10 and a molecular weight of 777.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide
• PubChem CID: 160866171
• Molecular Formula: C38H63N7O10
• Molecular Weight: 777.96 g/mol
• Exact Mass: 777.46
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)[C@@H](C)O.O=C=O
• InChI: InChI=1S/C37H63N7O8.CO2/c1-7-18-38-35(50)31(24(5)45)42-34(49)29-17-13-20-43(29)36(51)23(4)39-33(48)28-16-11-12-19-44(28)37(52)30(22(2)3)41-32(47)27(40-25(6)46)21-26-14-9-8-10-15-26;2-1-3/h22-24,26-31,45H,7-21H2,1-6H3,(H,38,50)(H,39,48)(H,40,46)(H,41,47)(H,42,49);/t23-,24+,27-,28-,29-,30-,31-;/m0./s1
• InChIKey: SLDMLSLFGNYWRK-INJHMJPYSA-N
• XLogP: 0.29
• TPSA: 240.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide (CID 160866171) is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)[C@@H](C)O.O=C=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide?

The InChIKey is SLDMLSLFGNYWRK-INJHMJPYSA-N. The full InChI is InChI=1S/C37H63N7O8.CO2/c1-7-18-38-35(50)31(24(5)45)42-34(49)29-17-13-20-43(29)36(51)23(4)39-33(48)28-16-11-12-19-44(28)37(52)30(22(2)3)41-32(47)27(40-25(6)46)21-26-14-9-8-10-15-26;2-1-3/h22-24,26-31,45H,7-21H2,1-6H3,(H,38,50)(H,39,48)(H,40,46)(H,41,47)(H,42,49);/t23-,24+,27-,28-,29-,30-,31-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide?

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide has a molecular weight of 777.96 g/mol, XLogP of 0.29, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide;carbon dioxide is sourced from PubChem (CID 160866171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).