(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C29H34N4O4 — CID 86302365

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C29H34N4O4/c1-17-13-21(34)14-18(2)23(17)16-24(30)29(37)33-12-6-11-26(33)28(36)32-25(27(31)35)15-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,13-14,24-26,34H,6,11-12,15-16,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-,25-,26-/m0/s1
InChIKeyOPLCYKYAOILVPS-GSDHBNRESA-N
MW502.62 g/mol
LogP2.24
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 86302365) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID86302365
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C29H34N4O4/c1-17-13-21(34)14-18(2)23(17)16-24(30)29(37)33-12-6-11-26(33)28(36)32-25(27(31)35)15-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,13-14,24-26,34H,6,11-12,15-16,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-,25-,26-/m0/s1
InChIKeyOPLCYKYAOILVPS-GSDHBNRESA-N
XLogP2.24
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Endomorphin 2
CID 5311081
Elamipretide
CID 11764719
Morphiceptin
CID 119303
Tyrocidine A
CID 16129635
Tyrosyl alanyl-glycyl-phenylalaninamide
CID 5490373
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Glu-NH2
CID 11156202
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
Cordyheptapeptide A
CID 11542476
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
CID 11563365
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
CID 44390977
Dmt-Pro-Phe-Phe-NH2
CID 10077295

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 86302365) is (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OPLCYKYAOILVPS-GSDHBNRESA-N. The full InChI is InChI=1S/C29H34N4O4/c1-17-13-21(34)14-18(2)23(17)16-24(30)29(37)33-12-6-11-26(33)28(36)32-25(27(31)35)15-20-9-5-8-19-7-3-4-10-22(19)20/h3-5,7-10,13-14,24-26,34H,6,11-12,15-16,30H2,1-2H3,(H2,31,35)(H,32,36)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86302365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).