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

C31H39N5O6S — CID 5288633

IUPACbenzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H39N5O6S/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/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
InChIKeyFNMSKYFYFLZDOO-DQEYMECFSA-N
MW609.75 g/mol
LogP5.26
Rot. Bonds13

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

benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate (PubChem CID 5288633) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
PubChem CID5288633
Molecular FormulaC31H39N5O6S
Molecular Weight609.75 g/mol
Exact Mass609.26
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H39N5O6S/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/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
InChIKeyFNMSKYFYFLZDOO-DQEYMECFSA-N
XLogP5.26
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate (CID 5288633) is benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The InChIKey is FNMSKYFYFLZDOO-DQEYMECFSA-N. The full InChI is InChI=1S/C31H39N5O6S/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/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate has a molecular weight of 609.75 g/mol, XLogP of 5.26, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[2-[2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 5288633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).