(2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C27H36N4O6 — CID 58682194

About (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 58682194) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58682194
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCN(C)C
• InChI: InChI=1S/C27H36N4O6/c1-17-20(10-7-11-23(17)33)25(35)29-21(14-18-8-5-4-6-9-18)24(34)27(37)31-16-19(32)15-22(31)26(36)28-12-13-30(2)3/h4-11,19,21-22,24,32-34H,12-16H2,1-3H3,(H,28,36)(H,29,35)/t19-,21+,22+,24+/m1/s1
• InChIKey: AWXJVQFXBVNOFU-LTYHASHMSA-N
• XLogP: 0.04
• TPSA: 142.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 58682194) is (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCCN(C)C.

What is the InChIKey of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is AWXJVQFXBVNOFU-LTYHASHMSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-17-20(10-7-11-23(17)33)25(35)29-21(14-18-8-5-4-6-9-18)24(34)27(37)31-16-19(32)15-22(31)26(36)28-12-13-30(2)3/h4-11,19,21-22,24,32-34H,12-16H2,1-3H3,(H,28,36)(H,29,35)/t19-,21+,22+,24+/m1/s1.

What are the key properties of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 0.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).