(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid

C30H31N3O6 — CID 44279069

IUPAC(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOC1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)[C@@H]3CCC(=O)N3CC4=CC=CC=C4
InChIInChI=1S/C30H31N3O6/c1-39-24-13-9-21(10-14-24)18-31-28(35)23-11-7-20(8-12-23)17-25(30(37)38)32-29(36)26-15-16-27(34)33(26)19-22-5-3-2-4-6-22/h2-14,25-26H,15-19H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25-,26-/m0/s1
InChIKeyDASRQMORTWMXHK-UIOOFZCWSA-N
MW529.60 g/mol
LogP3.00
Rot. Bonds11

About (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid

(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid (PubChem CID 44279069) has the molecular formula C30H31N3O6 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid
PubChem CID44279069
Molecular FormulaC30H31N3O6
Molecular Weight529.60 g/mol
Exact Mass529.22
IUPAC Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOC1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)[C@@H]3CCC(=O)N3CC4=CC=CC=C4
InChIInChI=1S/C30H31N3O6/c1-39-24-13-9-21(10-14-24)18-31-28(35)23-11-7-20(8-12-23)17-25(30(37)38)32-29(36)26-15-16-27(34)33(26)19-22-5-3-2-4-6-22/h2-14,25-26H,15-19H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25-,26-/m0/s1
InChIKeyDASRQMORTWMXHK-UIOOFZCWSA-N
XLogP3.00
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity844

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid?
The IUPAC name of (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid (CID 44279069) is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid?
The canonical SMILES for (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid is COC1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)[C@@H]3CCC(=O)N3CC4=CC=CC=C4.
What is the InChIKey of (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid?
The InChIKey is DASRQMORTWMXHK-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-39-24-13-9-21(10-14-24)18-31-28(35)23-11-7-20(8-12-23)17-25(30(37)38)32-29(36)26-15-16-27(34)33(26)19-22-5-3-2-4-6-22/h2-14,25-26H,15-19H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25-,26-/m0/s1.
What are the key properties of (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid?
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid has a molecular weight of 529.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid is sourced from PubChem (CID 44279069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).