2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H37ClN4O10S — CID 58975289

About 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58975289) has the molecular formula C25H37ClN4O10S and a molecular weight of 621.11 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 58975289
• Molecular Formula: C25H37ClN4O10S
• Molecular Weight: 621.11 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)[C@@H]1C=CCCC1
• InChI: InChI=1S/C25H37ClN4O10S/c1-24(40)14(9-10-26)20(35)30-25(24,19(34)13-5-3-2-4-6-13)23(39)41-12-16(21(36)28-11-18(32)33)29-17(31)8-7-15(27)22(37)38/h3,5,13-16,19,34,40H,2,4,6-12,27H2,1H3,(H,28,36)(H,29,31)(H,30,35)(H,32,33)(H,37,38)/t13-,14+,15?,16?,19+,24+,25+/m1/s1
• InChIKey: NIFGQSYIVUXJOS-BGTLFRBVSA-N
• XLogP: -1.29
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.11
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 58975289) is 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@]1(O)[C@@H](CCCl)C(=O)N[C@]1(C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)[C@@H]1C=CCCC1.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NIFGQSYIVUXJOS-BGTLFRBVSA-N. The full InChI is InChI=1S/C25H37ClN4O10S/c1-24(40)14(9-10-26)20(35)30-25(24,19(34)13-5-3-2-4-6-13)23(39)41-12-16(21(36)28-11-18(32)33)29-17(31)8-7-15(27)22(37)38/h3,5,13-16,19,34,40H,2,4,6-12,27H2,1H3,(H,28,36)(H,29,31)(H,30,35)(H,32,33)(H,37,38)/t13-,14+,15?,16?,19+,24+,25+/m1/s1.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 621.11 g/mol, XLogP of -1.29, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).