(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C36H60N6O10 — CID 91498853

About (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 91498853) has the molecular formula C36H60N6O10 and a molecular weight of 736.91 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 91498853
• Molecular Formula: C36H60N6O10
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.44
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](O)CC1CCCCC1)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C36H60N6O10/c1-5-16-37-34(50)30(22(4)43)40-32(48)26-15-11-18-41(26)35(51)24(20-28(45)46)38-31(47)25-14-9-10-17-42(25)36(52)29(21(2)3)39-33(49)27(44)19-23-12-7-6-8-13-23/h21-27,29-30,43-44H,5-20H2,1-4H3,(H,37,50)(H,38,47)(H,39,49)(H,40,48)(H,45,46)/t22-,24+,25+,26+,27+,29+,30+/m1/s1
• InChIKey: MWJUXEJEEZRACS-ZIBYRNKKSA-N
• XLogP: 0.18
• TPSA: 234.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 91498853) is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](O)CC1CCCCC1)C(C)C)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is MWJUXEJEEZRACS-ZIBYRNKKSA-N. The full InChI is InChI=1S/C36H60N6O10/c1-5-16-37-34(50)30(22(4)43)40-32(48)26-15-11-18-41(26)35(51)24(20-28(45)46)38-31(47)25-14-9-10-17-42(25)36(52)29(21(2)3)39-33(49)27(44)19-23-12-7-6-8-13-23/h21-27,29-30,43-44H,5-20H2,1-4H3,(H,37,50)(H,38,47)(H,39,49)(H,40,48)(H,45,46)/t22-,24+,25+,26+,27+,29+,30+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 736.91 g/mol, XLogP of 0.18, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 91498853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).