ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate

C31H52N4O5 — CID 162405844

IUPACethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)[C@@H](C)Cc1ccccc1)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C31H52N4O5/c1-11-19(3)23(29(39)40-12-2)34-28(38)25(31(8,9)10)35-26(36)22(33-27(37)24(32)30(5,6)7)20(4)18-21-16-14-13-15-17-21/h13-17,19-20,22-25H,11-12,18,32H2,1-10H3,(H,33,37)(H,34,38)(H,35,36)/t19-,20-,22-,23-,24+,25+/m0/s1
InChIKeyWTTCOKIVDAIVLT-CLQDMXRCSA-N
MW560.78 g/mol
LogP3.35
Rot. Bonds13

About ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate

ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate (PubChem CID 162405844) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate
PubChem CID162405844
Molecular FormulaC31H52N4O5
Molecular Weight560.78 g/mol
Exact Mass560.39
IUPAC Nameethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)[C@@H](C)Cc1ccccc1)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C31H52N4O5/c1-11-19(3)23(29(39)40-12-2)34-28(38)25(31(8,9)10)35-26(36)22(33-27(37)24(32)30(5,6)7)20(4)18-21-16-14-13-15-17-21/h13-17,19-20,22-25H,11-12,18,32H2,1-10H3,(H,33,37)(H,34,38)(H,35,36)/t19-,20-,22-,23-,24+,25+/m0/s1
InChIKeyWTTCOKIVDAIVLT-CLQDMXRCSA-N
XLogP3.35
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.78
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
CID 154721422
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162672111
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 175862232
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate (CID 162405844) is ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate is CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)C)[C@@H](C)Cc1ccccc1)C(C)(C)C)[C@@H](C)CC.
What is the InChIKey of ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate?
The InChIKey is WTTCOKIVDAIVLT-CLQDMXRCSA-N. The full InChI is InChI=1S/C31H52N4O5/c1-11-19(3)23(29(39)40-12-2)34-28(38)25(31(8,9)10)35-26(36)22(33-27(37)24(32)30(5,6)7)20(4)18-21-16-14-13-15-17-21/h13-17,19-20,22-25H,11-12,18,32H2,1-10H3,(H,33,37)(H,34,38)(H,35,36)/t19-,20-,22-,23-,24+,25+/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate?
ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 560.78 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-methyl-4-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 162405844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).