N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide

C30H44N6O5S — CID 44532140

IUPACN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
SMILESCCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C30H44N6O5S/c1-3-8-26(36(41)20-37)23(19-22-13-11-21(2)12-14-22)27(38)34-25(29(40)35-30-33-17-18-42-30)10-5-7-16-32-28(39)24-9-4-6-15-31-24/h4,6,9,15,17-18,20-23,25-26,41H,3,5,7-8,10-14,16,19H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,40)/t21?,22?,23-,25+,26+/m1/s1
InChIKeyJFUJTSNRGZBWBI-ZFOLADEXSA-N
MW600.79 g/mol
LogP4.41
Rot. Bonds17

About N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide

N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide (PubChem CID 44532140) has the molecular formula C30H44N6O5S and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
PubChem CID44532140
Molecular FormulaC30H44N6O5S
Molecular Weight600.79 g/mol
Exact Mass600.31
IUPAC NameN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
SMILESCCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C30H44N6O5S/c1-3-8-26(36(41)20-37)23(19-22-13-11-21(2)12-14-22)27(38)34-25(29(40)35-30-33-17-18-42-30)10-5-7-16-32-28(39)24-9-4-6-15-31-24/h4,6,9,15,17-18,20-23,25-26,41H,3,5,7-8,10-14,16,19H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,40)/t21?,22?,23-,25+,26+/m1/s1
InChIKeyJFUJTSNRGZBWBI-ZFOLADEXSA-N
XLogP4.41
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.79
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide (CID 44532140) is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide is CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
The InChIKey is JFUJTSNRGZBWBI-ZFOLADEXSA-N. The full InChI is InChI=1S/C30H44N6O5S/c1-3-8-26(36(41)20-37)23(19-22-13-11-21(2)12-14-22)27(38)34-25(29(40)35-30-33-17-18-42-30)10-5-7-16-32-28(39)24-9-4-6-15-31-24/h4,6,9,15,17-18,20-23,25-26,41H,3,5,7-8,10-14,16,19H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,40)/t21?,22?,23-,25+,26+/m1/s1.
What are the key properties of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 4.41, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide is sourced from PubChem (CID 44532140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).