(2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide

C36H63N7O7S — CID 73345751

About (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide (PubChem CID 73345751) has the molecular formula C36H63N7O7S and a molecular weight of 738.01 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• PubChem CID: 73345751
• Molecular Formula: C36H63N7O7S
• Molecular Weight: 738.01 g/mol
• Exact Mass: 737.45
• IUPAC Name: (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CNC1CCCCC1)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C36H63N7O7S/c1-6-18-37-34(48)31(24(4)44)41-33(47)28-16-12-20-42(28)35(49)26(17-21-51-5)39-32(46)27-15-10-11-19-43(27)36(50)30(23(2)3)40-29(45)22-38-25-13-8-7-9-14-25/h23-28,30-31,38,44H,6-22H2,1-5H3,(H,37,48)(H,39,46)(H,40,45)(H,41,47)/t24-,26+,27+,28+,30+,31+/m1/s1
• InChIKey: LPYJYOFPDQHAAH-NZAUFOHTSA-N
• XLogP: 1.05
• TPSA: 189.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.01
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide (CID 73345751) is (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)CNC1CCCCC1)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The InChIKey is LPYJYOFPDQHAAH-NZAUFOHTSA-N. The full InChI is InChI=1S/C36H63N7O7S/c1-6-18-37-34(48)31(24(4)44)41-33(47)28-16-12-20-42(28)35(49)26(17-21-51-5)39-32(46)27-15-10-11-19-43(27)36(50)30(23(2)3)40-29(45)22-38-25-13-8-7-9-14-25/h23-28,30-31,38,44H,6-22H2,1-5H3,(H,37,48)(H,39,46)(H,40,45)(H,41,47)/t24-,26+,27+,28+,30+,31+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide has a molecular weight of 738.01 g/mol, XLogP of 1.05, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-(cyclohexylamino)acetyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 73345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).