(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

C32H43N7O7 — CID 101059721

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N(C)C
InChIInChI=1S/C32H43N7O7/c1-20(31(45)39-15-7-10-26(39)32(46)38(2)3)36-30(44)25(17-21-8-5-4-6-9-21)37-28(42)19-34-27(41)18-35-29(43)24(33)16-22-11-13-23(40)14-12-22/h4-6,8-9,11-14,20,24-26,40H,7,10,15-19,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,44)(H,37,42)/t20-,24-,25-,26-/m0/s1
InChIKeyYRCPUCOEHBWEKO-CGIBELHQSA-N
MW637.74 g/mol
LogP-1.19
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 101059721) has the molecular formula C32H43N7O7 and a molecular weight of 637.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID101059721
Molecular FormulaC32H43N7O7
Molecular Weight637.74 g/mol
Exact Mass637.32
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N(C)C
InChIInChI=1S/C32H43N7O7/c1-20(31(45)39-15-7-10-26(39)32(46)38(2)3)36-30(44)25(17-21-8-5-4-6-9-21)37-28(42)19-34-27(41)18-35-29(43)24(33)16-22-11-13-23(40)14-12-22/h4-6,8-9,11-14,20,24-26,40H,7,10,15-19,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,44)(H,37,42)/t20-,24-,25-,26-/m0/s1
InChIKeyYRCPUCOEHBWEKO-CGIBELHQSA-N
XLogP-1.19
TPSA203.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-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

2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18491848
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 101454073
(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 24771679
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 25104568
(2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 99679686
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 124837933
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682
1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 13174931
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 101059721) is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is YRCPUCOEHBWEKO-CGIBELHQSA-N. The full InChI is InChI=1S/C32H43N7O7/c1-20(31(45)39-15-7-10-26(39)32(46)38(2)3)36-30(44)25(17-21-8-5-4-6-9-21)37-28(42)19-34-27(41)18-35-29(43)24(33)16-22-11-13-23(40)14-12-22/h4-6,8-9,11-14,20,24-26,40H,7,10,15-19,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,44)(H,37,42)/t20-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 637.74 g/mol, XLogP of -1.19, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 101059721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).