tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate

C24H29N5O3 — CID 33313221

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H29N5O3/c1-17(19-10-12-20(13-11-19)29-16-25-15-26-29)27-22(30)21(14-18-8-6-5-7-9-18)28-23(31)32-24(2,3)4/h5-13,15-17,21H,14H2,1-4H3,(H,27,30)(H,28,31)/t17-,21-/m0/s1
InChIKeyARDYAPOHVHDSDP-UWJYYQICSA-N
MW435.53 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate (PubChem CID 33313221) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
PubChem CID33313221
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H29N5O3/c1-17(19-10-12-20(13-11-19)29-16-25-15-26-29)27-22(30)21(14-18-8-6-5-7-9-18)28-23(31)32-24(2,3)4/h5-13,15-17,21H,14H2,1-4H3,(H,27,30)(H,28,31)/t17-,21-/m0/s1
InChIKeyARDYAPOHVHDSDP-UWJYYQICSA-N
XLogP3.58
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 126004437
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
2-(2-benzylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41103412
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 155017707
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate (CID 33313221) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate?
The InChIKey is ARDYAPOHVHDSDP-UWJYYQICSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-17(19-10-12-20(13-11-19)29-16-25-15-26-29)27-22(30)21(14-18-8-6-5-7-9-18)28-23(31)32-24(2,3)4/h5-13,15-17,21H,14H2,1-4H3,(H,27,30)(H,28,31)/t17-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 33313221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).