(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C31H48N6O12 — CID 500572

About (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 500572) has the molecular formula C31H48N6O12 and a molecular weight of 696.75 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 500572
• Molecular Formula: C31H48N6O12
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.33
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)OC
• InChI: InChI=1S/C31H48N6O12/c1-7-9-18(25(42)31(48)49-6)33-28(45)20-10-8-13-37(20)30(47)24(16(4)5)36-29(46)23(15(2)3)35-27(44)19(11-12-21(38)39)34-26(43)17(32)14-22(40)41/h7,15-20,23-24H,1,8-14,32H2,2-6H3,(H,33,45)(H,34,43)(H,35,44)(H,36,46)(H,38,39)(H,40,41)/t17-,18?,19-,20-,23-,24-/m0/s1
• InChIKey: JTFSSEVIIPUQMC-UGAOYVDOSA-N
• XLogP: -1.79
• TPSA: 280.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 500572) is (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)OC.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JTFSSEVIIPUQMC-UGAOYVDOSA-N. The full InChI is InChI=1S/C31H48N6O12/c1-7-9-18(25(42)31(48)49-6)33-28(45)20-10-8-13-37(20)30(47)24(16(4)5)36-29(46)23(15(2)3)35-27(44)19(11-12-21(38)39)34-26(43)17(32)14-22(40)41/h7,15-20,23-24H,1,8-14,32H2,2-6H3,(H,33,45)(H,34,43)(H,35,44)(H,36,46)(H,38,39)(H,40,41)/t17-,18?,19-,20-,23-,24-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 696.75 g/mol, XLogP of -1.79, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-methoxy-1,2-dioxohex-5-en-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 500572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).