(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C34H51N9O10 — CID 10078758

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 10078758) has the molecular formula C34H51N9O10 and a molecular weight of 745.84 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• PubChem CID: 10078758
• Molecular Formula: C34H51N9O10
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.38
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C34H51N9O10/c1-18(2)13-22(29(47)40-23(14-20-16-35-17-37-20)28(46)38-19(3)34(52)53)39-30(48)24(15-27(44)45)41-31(49)25-8-5-11-42(25)33(51)26-9-6-12-43(26)32(50)21-7-4-10-36-21/h16-19,21-26,36H,4-15H2,1-3H3,(H,35,37)(H,38,46)(H,39,48)(H,40,47)(H,41,49)(H,44,45)(H,52,53)/t19-,21-,22-,23-,24-,25-,26-/m0/s1
• InChIKey: YJNRDERGTGAVGL-GBUUIWMSSA-N
• XLogP: -1.75
• TPSA: 272.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 10078758) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The InChIKey is YJNRDERGTGAVGL-GBUUIWMSSA-N. The full InChI is InChI=1S/C34H51N9O10/c1-18(2)13-22(29(47)40-23(14-20-16-35-17-37-20)28(46)38-19(3)34(52)53)39-30(48)24(15-27(44)45)41-31(49)25-8-5-11-42(25)33(51)26-9-6-12-43(26)32(50)21-7-4-10-36-21/h16-19,21-26,36H,4-15H2,1-3H3,(H,35,37)(H,38,46)(H,39,48)(H,40,47)(H,41,49)(H,44,45)(H,52,53)/t19-,21-,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 745.84 g/mol, XLogP of -1.75, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 10078758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).