N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide

C29H42N4O3 — CID 90301684

IUPACN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide
SMILESCN(CCO)C(CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C29H42N4O3/c1-33(16-17-34)27(19-23-10-6-3-7-11-23)29(36)32-26(18-22-8-4-2-5-9-22)28(35)31-21-25-14-12-24(20-30)13-15-25/h2,4-5,8-9,12-15,23,26-27,34H,3,6-7,10-11,16-21,30H2,1H3,(H,31,35)(H,32,36)/t26-,27?/m0/s1
InChIKeyXOHMZWIMXZQRIG-QBHOUYDASA-N
MW494.68 g/mol
LogP2.75
Rot. Bonds13

About N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide (PubChem CID 90301684) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide
PubChem CID90301684
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide
SMILESCN(CCO)C(CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C29H42N4O3/c1-33(16-17-34)27(19-23-10-6-3-7-11-23)29(36)32-26(18-22-8-4-2-5-9-22)28(35)31-21-25-14-12-24(20-30)13-15-25/h2,4-5,8-9,12-15,23,26-27,34H,3,6-7,10-11,16-21,30H2,1H3,(H,31,35)(H,32,36)/t26-,27?/m0/s1
InChIKeyXOHMZWIMXZQRIG-QBHOUYDASA-N
XLogP2.75
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(2-hydroxyethylamino)propanamide
CID 90301882
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
CID 71185882
2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 71185845
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
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
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide?
The IUPAC name of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide (CID 90301684) is N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide.
What is the SMILES notation for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide?
The canonical SMILES for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide is CN(CCO)C(CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide?
The InChIKey is XOHMZWIMXZQRIG-QBHOUYDASA-N. The full InChI is InChI=1S/C29H42N4O3/c1-33(16-17-34)27(19-23-10-6-3-7-11-23)29(36)32-26(18-22-8-4-2-5-9-22)28(35)31-21-25-14-12-24(20-30)13-15-25/h2,4-5,8-9,12-15,23,26-27,34H,3,6-7,10-11,16-21,30H2,1H3,(H,31,35)(H,32,36)/t26-,27?/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide?
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide has a molecular weight of 494.68 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-[2-hydroxyethyl(methyl)amino]propanamide is sourced from PubChem (CID 90301684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).