(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide

C27H33N5O3 — CID 90302139

IUPAC(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C27H33N5O3/c1-2-35-23-11-9-19(10-12-23)14-24(29)26(33)32-25(15-22-4-3-13-30-17-22)27(34)31-18-21-7-5-20(16-28)6-8-21/h3-13,17,24-25H,2,14-16,18,28-29H2,1H3,(H,31,34)(H,32,33)/t24-,25+/m1/s1
InChIKeyGNXAGBBYBFYTCA-RPBOFIJWSA-N
MW475.59 g/mol
LogP1.85
Rot. Bonds12

About (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide

(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide (PubChem CID 90302139) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
PubChem CID90302139
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C27H33N5O3/c1-2-35-23-11-9-19(10-12-23)14-24(29)26(33)32-25(15-22-4-3-13-30-17-22)27(34)31-18-21-7-5-20(16-28)6-8-21/h3-13,17,24-25H,2,14-16,18,28-29H2,1H3,(H,31,34)(H,32,33)/t24-,25+/m1/s1
InChIKeyGNXAGBBYBFYTCA-RPBOFIJWSA-N
XLogP1.85
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499479
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
CID 142719686
(3-chlorothiophen-2-yl) N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118520140
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 90302113
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185621
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-3-(4-ethoxyphenyl)-2-(propanoylamino)propanamide
CID 71185871
(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
CID 90302016
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
CID 71185989
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide (CID 90302139) is (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide is CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
The InChIKey is GNXAGBBYBFYTCA-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-2-35-23-11-9-19(10-12-23)14-24(29)26(33)32-25(15-22-4-3-13-30-17-22)27(34)31-18-21-7-5-20(16-28)6-8-21/h3-13,17,24-25H,2,14-16,18,28-29H2,1H3,(H,31,34)(H,32,33)/t24-,25+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide?
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide has a molecular weight of 475.59 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 90302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).