N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide

C26H31N5O8S — CID 91526231

IUPACN-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide
SMILESO=C(CCCCNC(=O)[C@H](c1cccc[n+]1[O-])S(=O)(=O)CCNC(=O)N1CCOCC1)c1nc2ccccc2o1
InChIInChI=1S/C26H31N5O8S/c32-21(25-29-19-7-1-2-10-22(19)39-25)9-3-5-11-27-24(33)23(20-8-4-6-13-31(20)35)40(36,37)18-12-28-26(34)30-14-16-38-17-15-30/h1-2,4,6-8,10,13,23H,3,5,9,11-12,14-18H2,(H,27,33)(H,28,34)/t23-/m0/s1
InChIKeyNZNSVZVKUCMKAW-QHCPKHFHSA-N
MW573.63 g/mol
LogP1.13
Rot. Bonds12

About N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide

N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide (PubChem CID 91526231) has the molecular formula C26H31N5O8S and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide
PubChem CID91526231
Molecular FormulaC26H31N5O8S
Molecular Weight573.63 g/mol
Exact Mass573.19
IUPAC NameN-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide
SMILESO=C(CCCCNC(=O)[C@H](c1cccc[n+]1[O-])S(=O)(=O)CCNC(=O)N1CCOCC1)c1nc2ccccc2o1
InChIInChI=1S/C26H31N5O8S/c32-21(25-29-19-7-1-2-10-22(19)39-25)9-3-5-11-27-24(33)23(20-8-4-6-13-31(20)35)40(36,37)18-12-28-26(34)30-14-16-38-17-15-30/h1-2,4,6-8,10,13,23H,3,5,9,11-12,14-18H2,(H,27,33)(H,28,34)/t23-/m0/s1
InChIKeyNZNSVZVKUCMKAW-QHCPKHFHSA-N
XLogP1.13
TPSA174.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
CID 70120632
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]morpholine-4-carboxamide
CID 11190399
N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
CID 18517885
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 11612144
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
[(3S)-6-(1,3-benzoxazol-2-yl)-3-(morpholine-4-carbonyl)-6-oxo-1-phenylhexan-3-yl] carbamate
CID 67301294
4-(1,3-benzoxazol-2-yl)-N-(3-methoxypropyl)piperidine-1-carboxamide
CID 18532742
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
CID 58619515
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 91004716

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide (CID 91526231) is N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide is O=C(CCCCNC(=O)[C@H](c1cccc[n+]1[O-])S(=O)(=O)CCNC(=O)N1CCOCC1)c1nc2ccccc2o1.
What is the InChIKey of N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide?
The InChIKey is NZNSVZVKUCMKAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O8S/c32-21(25-29-19-7-1-2-10-22(19)39-25)9-3-5-11-27-24(33)23(20-8-4-6-13-31(20)35)40(36,37)18-12-28-26(34)30-14-16-38-17-15-30/h1-2,4,6-8,10,13,23H,3,5,9,11-12,14-18H2,(H,27,33)(H,28,34)/t23-/m0/s1.
What are the key properties of N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide?
N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 1.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-2-[[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]amino]-1-(1-oxidopyridin-1-ium-2-yl)-2-oxoethyl]sulfonylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 91526231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).