(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

C25H31N5O8S2 — CID 74763529

About (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 74763529) has the molecular formula C25H31N5O8S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 74763529
• Molecular Formula: C25H31N5O8S2
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.16
• IUPAC Name: (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@H](CCC(=O)N[C@H](CSSc1ccc(C(=O)NCC2CCCO2)c2cccnc12)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H31N5O8S2/c26-17(25(36)37)6-8-20(31)30-18(24(35)29-12-21(32)33)13-39-40-19-7-5-16(15-4-1-9-27-22(15)19)23(34)28-11-14-3-2-10-38-14/h1,4-5,7,9,14,17-18H,2-3,6,8,10-13,26H2,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H,36,37)/t14?,17-,18-/m1/s1
• InChIKey: UCZXRHAOWKBUPR-KNHHTTPFSA-N
• XLogP: 0.76
• TPSA: 210.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 74763529) is (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is N[C@H](CCC(=O)N[C@H](CSSc1ccc(C(=O)NCC2CCCO2)c2cccnc12)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UCZXRHAOWKBUPR-KNHHTTPFSA-N. The full InChI is InChI=1S/C25H31N5O8S2/c26-17(25(36)37)6-8-20(31)30-18(24(35)29-12-21(32)33)13-39-40-19-7-5-16(15-4-1-9-27-22(15)19)23(34)28-11-14-3-2-10-38-14/h1,4-5,7,9,14,17-18H,2-3,6,8,10-13,26H2,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H,36,37)/t14?,17-,18-/m1/s1.

What are the key properties of (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 593.68 g/mol, XLogP of 0.76, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 74763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).