benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C31H41N5O6S — CID 23585809

IUPACbenzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@H](O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H41N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25,28,36,38H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)/t24-,25-,28-/m0/s1
InChIKeyUVMSEVSWLDLLEO-VBOOUTDYSA-N
MW611.77 g/mol
LogP5.11
Rot. Bonds15

About benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23585809) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23585809
Molecular FormulaC31H41N5O6S
Molecular Weight611.77 g/mol
Exact Mass611.28
IUPAC Namebenzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@H](O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H41N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25,28,36,38H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)/t24-,25-,28-/m0/s1
InChIKeyUVMSEVSWLDLLEO-VBOOUTDYSA-N
XLogP5.11
TPSA150.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

n-[2-[1-(n-Benzyloxycarbonylamino)-3-methylbutyl]thiazol-4-ylcarbonyl]-n'-(benzyloxycarbonyl-l-leucinyl)hydrazide
CID 5288633
((R)-1-{[2-((S)-1-Benzyloxycarbonylamino-3-methyl-butyl)-thiazole-4-carbonyl]-amino}-2-oxo-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 44299700
(2-isopropylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 471495
((R)-1-{[2-((S)-1-Benzyloxycarbonylamino-3-methyl-butyl)-thiazole-4-carbonyl]-amino}-3-isobutyl-2-oxo-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10484214
5S-(Benzyloxycarbonyl)amino-2-N-(((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valinyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
CID 475581
benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate
CID 10917935
benzyl N-[(2S)-1-[2-[(R)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]-sulfanylmethyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 444404
benzyl N-[(2S)-1-[[(1R,2S)-1-hydroxy-1-[4-(1-methoxyethenyl)-1,3-thiazol-2-yl]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 178881567
2-(1-{Benzyl-[1-(2-benzyloxycarbonylamino-acetyl)-pyrrolidine-2-carbonyl]-amino}-2-methyl-propyl)-thiazole-4-carboxylic acid methyl ester
CID 129732652
2-{1-[Benzyl-(3-benzyloxycarbonylamino-propionyl)-amino]-2-methyl-propyl}-thiazole-4-carboxylic acid methyl ester
CID 129732692
ethyl (4R)-2-[2-[(1S)-1,5-bis(phenylmethoxycarbonylamino)pentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 146168848
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-1-phenylmethoxycarbonylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 155934381

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23585809) is benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@H](O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UVMSEVSWLDLLEO-VBOOUTDYSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25,28,36,38H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)/t24-,25-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 611.77 g/mol, XLogP of 5.11, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-[(S)-hydroxy-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-4-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23585809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).