benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H27N3O3S — CID 55936649

IUPACbenzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCCc1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-26(28-17-9-16-25-29-22-14-7-8-15-24(22)34-25)23(18-20-10-3-1-4-11-20)30-27(32)33-19-21-12-5-2-6-13-21/h1-8,10-15,23H,9,16-19H2,(H,28,31)(H,30,32)/t23-/m0/s1
InChIKeyKBJQHJZGCBVABH-QHCPKHFHSA-N
MW473.60 g/mol
LogP4.88
Rot. Bonds10

About benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55936649) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55936649
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Namebenzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCCc1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-26(28-17-9-16-25-29-22-14-7-8-15-24(22)34-25)23(18-20-10-3-1-4-11-20)30-27(32)33-19-21-12-5-2-6-13-21/h1-8,10-15,23H,9,16-19H2,(H,28,31)(H,30,32)/t23-/m0/s1
InChIKeyKBJQHJZGCBVABH-QHCPKHFHSA-N
XLogP4.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
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benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46432293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55936649) is benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCc1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KBJQHJZGCBVABH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-26(28-17-9-16-25-29-22-14-7-8-15-24(22)34-25)23(18-20-10-3-1-4-11-20)30-27(32)33-19-21-12-5-2-6-13-21/h1-8,10-15,23H,9,16-19H2,(H,28,31)(H,30,32)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 473.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55936649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).