(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide

C30H39N7O9S — CID 6442055

About (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 6442055) has the molecular formula C30H39N7O9S and a molecular weight of 673.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 6442055
• Molecular Formula: C30H39N7O9S
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.25
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C30H39N7O9S/c1-47(46)14-12-23(35-28(41)22(31)15-18-6-10-21(38)11-7-18)29(42)33-17-26(39)34-24(16-19-4-8-20(9-5-19)37(44)45)30(43)36-13-2-3-25(36)27(32)40/h4-11,22-25,38H,2-3,12-17,31H2,1H3,(H2,32,40)(H,33,42)(H,34,39)(H,35,41)/t22-,23+,24-,25-,47?/m0/s1
• InChIKey: GZNCHAAJGRIQGO-UCJAIZFTSA-N
• XLogP: -1.26
• TPSA: 257.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 6442055) is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide is CS(=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GZNCHAAJGRIQGO-UCJAIZFTSA-N. The full InChI is InChI=1S/C30H39N7O9S/c1-47(46)14-12-23(35-28(41)22(31)15-18-6-10-21(38)11-7-18)29(42)33-17-26(39)34-24(16-19-4-8-20(9-5-19)37(44)45)30(43)36-13-2-3-25(36)27(32)40/h4-11,22-25,38H,2-3,12-17,31H2,1H3,(H2,32,40)(H,33,42)(H,34,39)(H,35,41)/t22-,23+,24-,25-,47?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 673.75 g/mol, XLogP of -1.26, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 6442055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).