benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate

C32H40N4O6S — CID 10100248

IUPACbenzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C32H40N4O6S/c1-21(2)17-25(33-31(39)41-19-23-11-7-5-8-12-23)27-15-16-28(43-27)30(38)36-35-29(37)26(18-22(3)4)34-32(40)42-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25?,26-/m0/s1
InChIKeyWMOBQICHWMIICX-AMVUTOCUSA-N
MW608.76 g/mol
LogP5.86
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate (PubChem CID 10100248) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
PubChem CID10100248
Molecular FormulaC32H40N4O6S
Molecular Weight608.76 g/mol
Exact Mass608.27
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C32H40N4O6S/c1-21(2)17-25(33-31(39)41-19-23-11-7-5-8-12-23)27-15-16-28(43-27)30(38)36-35-29(37)26(18-22(3)4)34-32(40)42-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25?,26-/m0/s1
InChIKeyWMOBQICHWMIICX-AMVUTOCUSA-N
XLogP5.86
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate
CID 10076652
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 70043100
5-[1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 19820403
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate (CID 10100248) is benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The InChIKey is WMOBQICHWMIICX-AMVUTOCUSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-21(2)17-25(33-31(39)41-19-23-11-7-5-8-12-23)27-15-16-28(43-27)30(38)36-35-29(37)26(18-22(3)4)34-32(40)42-20-24-13-9-6-10-14-24/h5-16,21-22,25-26H,17-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25?,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate has a molecular weight of 608.76 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10100248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).