[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate

C29H43N7O7S — CID 46935193

IUPAC[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)[C@H]3C[C@H](OC(=O)[C@@H](N)CCCCN)[C@@H](COC(=O)[C@@H](N)CCCCN)O3)c2)cs1
InChIInChI=1S/C29H43N7O7S/c1-17(37)34-29-36-22(16-44-29)18-7-6-8-19(13-18)35-26(38)24-14-23(43-28(40)21(33)10-3-5-12-31)25(42-24)15-41-27(39)20(32)9-2-4-11-30/h6-8,13,16,20-21,23-25H,2-5,9-12,14-15,30-33H2,1H3,(H,35,38)(H,34,36,37)/t20-,21-,23-,24+,25+/m0/s1
InChIKeyFUHVAUCKOWIHKP-LYIXCCSJSA-N
MW633.77 g/mol
LogP1.23
Rot. Bonds17

About [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate

[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate (PubChem CID 46935193) has the molecular formula C29H43N7O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
PubChem CID46935193
Molecular FormulaC29H43N7O7S
Molecular Weight633.77 g/mol
Exact Mass633.29
IUPAC Name[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)[C@H]3C[C@H](OC(=O)[C@@H](N)CCCCN)[C@@H](COC(=O)[C@@H](N)CCCCN)O3)c2)cs1
InChIInChI=1S/C29H43N7O7S/c1-17(37)34-29-36-22(16-44-29)18-7-6-8-19(13-18)35-26(38)24-14-23(43-28(40)21(33)10-3-5-12-31)25(42-24)15-41-27(39)20(32)9-2-4-11-30/h6-8,13,16,20-21,23-25H,2-5,9-12,14-15,30-33H2,1H3,(H,35,38)(H,34,36,37)/t20-,21-,23-,24+,25+/m0/s1
InChIKeyFUHVAUCKOWIHKP-LYIXCCSJSA-N
XLogP1.23
TPSA237.00 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate with MolForge

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Related Compounds

(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide
CID 86577808
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
2-amino-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 155037559
(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid
CID 14814748
(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]amino]acetic acid
CID 22839453
2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941008
(2S,5R)-5-(aminomethyl)-N-(4-phenyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120782636
(2S)-2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 154668589
2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 155026660
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 164890391

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The IUPAC name of [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate (CID 46935193) is [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate is CC(=O)Nc1nc(-c2cccc(NC(=O)[C@H]3C[C@H](OC(=O)[C@@H](N)CCCCN)[C@@H](COC(=O)[C@@H](N)CCCCN)O3)c2)cs1.
What is the InChIKey of [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
The InChIKey is FUHVAUCKOWIHKP-LYIXCCSJSA-N. The full InChI is InChI=1S/C29H43N7O7S/c1-17(37)34-29-36-22(16-44-29)18-7-6-8-19(13-18)35-26(38)24-14-23(43-28(40)21(33)10-3-5-12-31)25(42-24)15-41-27(39)20(32)9-2-4-11-30/h6-8,13,16,20-21,23-25H,2-5,9-12,14-15,30-33H2,1H3,(H,35,38)(H,34,36,37)/t20-,21-,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate?
[(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate has a molecular weight of 633.77 g/mol, XLogP of 1.23, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]carbamoyl]-3-[(2S)-2,6-diaminohexanoyl]oxyoxolan-2-yl]methyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 46935193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).