(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C30H31N9O8S2 — CID 157077021

About (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 157077021) has the molecular formula C30H31N9O8S2 and a molecular weight of 709.77 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 157077021
• Molecular Formula: C30H31N9O8S2
• Molecular Weight: 709.77 g/mol
• Exact Mass: 709.17
• IUPAC Name: (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C30H31N9O8S2/c1-47-29(44)20(15-48-49-27-21(39(45)46)3-2-12-33-27)36-23(41)11-9-18(28(42)43)13-22(40)17-7-4-16(5-8-17)6-10-19-14-34-26-24(35-19)25(31)37-30(32)38-26/h2-5,7-8,12,14,18,20H,6,9-11,13,15H2,1H3,(H,36,41)(H,42,43)(H4,31,32,34,37,38)/t18-,20+/m1/s1
• InChIKey: PBCRZOCJZLNBIZ-QUCCMNQESA-N
• XLogP: 2.82
• TPSA: 269.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.77
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 157077021) is (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PBCRZOCJZLNBIZ-QUCCMNQESA-N. The full InChI is InChI=1S/C30H31N9O8S2/c1-47-29(44)20(15-48-49-27-21(39(45)46)3-2-12-33-27)36-23(41)11-9-18(28(42)43)13-22(40)17-7-4-16(5-8-17)6-10-19-14-34-26-24(35-19)25(31)37-30(32)38-26/h2-5,7-8,12,14,18,20H,6,9-11,13,15H2,1H3,(H,36,41)(H,42,43)(H4,31,32,34,37,38)/t18-,20+/m1/s1.

What are the key properties of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 709.77 g/mol, XLogP of 2.82, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 157077021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).