(3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C34H54N8O12 — CID 171854918

About (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 171854918) has the molecular formula C34H54N8O12 and a molecular weight of 766.85 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 171854918
• Molecular Formula: C34H54N8O12
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.39
• IUPAC Name: (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC=O
• InChI: InChI=1S/C34H54N8O12/c1-18(2)13-21(30(50)36-9-12-43)38-32(52)24-7-5-10-41(24)26(44)17-37-31(51)22(14-19(3)4)39-33(53)25-8-6-11-42(25)34(54)23(16-28(47)48)40-29(49)20(35)15-27(45)46/h12,18-25H,5-11,13-17,35H2,1-4H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,40,49)(H,45,46)(H,47,48)/t20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: BUFBRLALNDBKST-OOPVGHQCSA-N
• XLogP: -2.78
• TPSA: 303.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 171854918) is (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC=O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is BUFBRLALNDBKST-OOPVGHQCSA-N. The full InChI is InChI=1S/C34H54N8O12/c1-18(2)13-21(30(50)36-9-12-43)38-32(52)24-7-5-10-41(24)26(44)17-37-31(51)22(14-19(3)4)39-33(53)25-8-6-11-42(25)34(54)23(16-28(47)48)40-29(49)20(35)15-27(45)46/h12,18-25H,5-11,13-17,35H2,1-4H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,40,49)(H,45,46)(H,47,48)/t20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 766.85 g/mol, XLogP of -2.78, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-methyl-1-[[2-[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171854918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).