benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C26H30N4O4S — CID 11605650

IUPACbenzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C26H30N4O4S/c27-15-7-6-12-20(29-26(33)34-17-18-9-2-1-3-10-18)25(32)30-16-8-13-21(30)23(31)24-28-19-11-4-5-14-22(19)35-24/h1-5,9-11,14,20-21H,6-8,12-13,15-17,27H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyGKCPVFWFWNLVTJ-SFTDATJTSA-N
MW494.62 g/mol
LogP3.89
Rot. Bonds10

About benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 11605650) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID11605650
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Namebenzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C26H30N4O4S/c27-15-7-6-12-20(29-26(33)34-17-18-9-2-1-3-10-18)25(32)30-16-8-13-21(30)23(31)24-28-19-11-4-5-14-22(19)35-24/h1-5,9-11,14,20-21H,6-8,12-13,15-17,27H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyGKCPVFWFWNLVTJ-SFTDATJTSA-N
XLogP3.89
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 25221049
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 67259129
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 118720337
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
CID 121250165

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 11605650) is benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is GKCPVFWFWNLVTJ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H30N4O4S/c27-15-7-6-12-20(29-26(33)34-17-18-9-2-1-3-10-18)25(32)30-16-8-13-21(30)23(31)24-28-19-11-4-5-14-22(19)35-24/h1-5,9-11,14,20-21H,6-8,12-13,15-17,27H2,(H,29,33)/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 494.62 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11605650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).