(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C31H39N5O7 — CID 136663501

About (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 136663501) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 136663501
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](O)[C@H](/N=C(\c1ccccc1)c1ccccc1O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C31H39N5O7/c1-18(37)25(28(32)40)34-29(41)22-13-8-16-35(22)30(42)23-14-9-17-36(23)31(43)26(19(2)38)33-27(20-10-4-3-5-11-20)21-12-6-7-15-24(21)39/h3-7,10-12,15,18-19,22-23,25-26,37-39H,8-9,13-14,16-17H2,1-2H3,(H2,32,40)(H,34,41)/b33-27+/t18-,19-,22+,23+,25+,26+/m1/s1
• InChIKey: QSUGJNZRQIDHBR-GYSFHFCRSA-N
• XLogP: 0.31
• TPSA: 185.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 136663501) is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@@H](O)[C@H](/N=C(\c1ccccc1)c1ccccc1O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is QSUGJNZRQIDHBR-GYSFHFCRSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-18(37)25(28(32)40)34-29(41)22-13-8-16-35(22)30(42)23-14-9-17-36(23)31(43)26(19(2)38)33-27(20-10-4-3-5-11-20)21-12-6-7-15-24(21)39/h3-7,10-12,15,18-19,22-23,25-26,37-39H,8-9,13-14,16-17H2,1-2H3,(H2,32,40)(H,34,41)/b33-27+/t18-,19-,22+,23+,25+,26+/m1/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 0.31, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136663501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).