benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate

C20H27N5O5S — CID 59028941

IUPACbenzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccn1
InChIInChI=1S/C20H27N5O5S/c21-31(28,29)24-13-7-5-11-18(19(26)23-14-17-10-4-6-12-22-17)25-20(27)30-15-16-8-2-1-3-9-16/h1-4,6,8-10,12,18,24H,5,7,11,13-15H2,(H,23,26)(H,25,27)(H2,21,28,29)/t18-/m0/s1
InChIKeyLEHLHCVDYRHNDC-SFHVURJKSA-N
MW449.53 g/mol
LogP0.96
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 59028941) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID59028941
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Namebenzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccn1
InChIInChI=1S/C20H27N5O5S/c21-31(28,29)24-13-7-5-11-18(19(26)23-14-17-10-4-6-12-22-17)25-20(27)30-15-16-8-2-1-3-9-16/h1-4,6,8-10,12,18,24H,5,7,11,13-15H2,(H,23,26)(H,25,27)(H2,21,28,29)/t18-/m0/s1
InChIKeyLEHLHCVDYRHNDC-SFHVURJKSA-N
XLogP0.96
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
CID 42910159
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044
benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
CID 171649634

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 59028941) is benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccn1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is LEHLHCVDYRHNDC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O5S/c21-31(28,29)24-13-7-5-11-18(19(26)23-14-17-10-4-6-12-22-17)25-20(27)30-15-16-8-2-1-3-9-16/h1-4,6,8-10,12,18,24H,5,7,11,13-15H2,(H,23,26)(H,25,27)(H2,21,28,29)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 59028941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).