N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C30H36N4O5S — CID 70291185

IUPACN-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESNC(CCc1ccccc1)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36N4O5S/c31-26(17-16-23-10-4-1-5-11-23)29(40(37,38)25-14-8-3-9-15-25)33-28(35)27(22-24-12-6-2-7-13-24)32-30(36)34-18-20-39-21-19-34/h1-15,26-27,29H,16-22,31H2,(H,32,36)(H,33,35)/t26?,27-,29?/m0/s1
InChIKeyPRWINRWBBNOLFO-FNUUDZBGSA-N
MW564.71 g/mol
LogP2.52
Rot. Bonds11

About N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 70291185) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID70291185
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC NameN-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESNC(CCc1ccccc1)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36N4O5S/c31-26(17-16-23-10-4-1-5-11-23)29(40(37,38)25-14-8-3-9-15-25)33-28(35)27(22-24-12-6-2-7-13-24)32-30(36)34-18-20-39-21-19-34/h1-15,26-27,29H,16-22,31H2,(H,32,36)(H,33,35)/t26?,27-,29?/m0/s1
InChIKeyPRWINRWBBNOLFO-FNUUDZBGSA-N
XLogP2.52
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(E,2S,4S)-6-amino-6-(benzenesulfonyl)-5-fluoro-3-oxo-1-phenyl-4-(2-phenylethyl)hex-5-en-2-yl]morpholine-4-carboxamide
CID 67566629
N-[1-[[(2S)-1-(chloromethylsulfonyl)-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67663447
(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
CID 10007591
N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610205
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[(2S)-1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54326290
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
N-[(2S)-1-[[6-(benzylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610182
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70082156

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 70291185) is N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is NC(CCc1ccccc1)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is PRWINRWBBNOLFO-FNUUDZBGSA-N. The full InChI is InChI=1S/C30H36N4O5S/c31-26(17-16-23-10-4-1-5-11-23)29(40(37,38)25-14-8-3-9-15-25)33-28(35)27(22-24-12-6-2-7-13-24)32-30(36)34-18-20-39-21-19-34/h1-15,26-27,29H,16-22,31H2,(H,32,36)(H,33,35)/t26?,27-,29?/m0/s1.
What are the key properties of N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-amino-1-(benzenesulfonyl)-4-phenylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 70291185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).