tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H53N5O6 — CID 90662853

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N5O6/c1-23(2)19-29(40)30(41)26(20-24-13-8-6-9-14-24)36-32(43)28(22-39-18-12-17-35-39)37-31(42)27(21-25-15-10-7-11-16-25)38-33(44)45-34(3,4)5/h7,10-12,15-18,23-24,26-30,40-41H,6,8-9,13-14,19-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1
InChIKeyTVLKXRWKHJLZHN-VFFRCKCKSA-N
MW627.83 g/mol
LogP3.73
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90662853) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90662853
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N5O6/c1-23(2)19-29(40)30(41)26(20-24-13-8-6-9-14-24)36-32(43)28(22-39-18-12-17-35-39)37-31(42)27(21-25-15-10-7-11-16-25)38-33(44)45-34(3,4)5/h7,10-12,15-18,23-24,26-30,40-41H,6,8-9,13-14,19-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1
InChIKeyTVLKXRWKHJLZHN-VFFRCKCKSA-N
XLogP3.73
TPSA154.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-pyrazol-1-yl-ethyl]-4-(4-methyl-piperazin-1-yl)-4-oxo-butyramide
CID 10326954
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
CID 11765209
tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
CID 22910087
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
CID 53677658
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 53778246
benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-(4-methylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 54131325
benzyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]-1-oxopropan-2-yl]carbamate
CID 54518060
tert-butyl N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57512797
[(1R,2S)-1-Benzyl-2-hydroxy-3-pyrazol-1-yl-propyl]-carbamic acid tert-butyl ester
CID 66703608
tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate
CID 66703609
tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 66777409
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 69429534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90662853) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is TVLKXRWKHJLZHN-VFFRCKCKSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-23(2)19-29(40)30(41)26(20-24-13-8-6-9-14-24)36-32(43)28(22-39-18-12-17-35-39)37-31(42)27(21-25-15-10-7-11-16-25)38-33(44)45-34(3,4)5/h7,10-12,15-18,23-24,26-30,40-41H,6,8-9,13-14,19-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 627.83 g/mol, XLogP of 3.73, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90662853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).