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

C26H38N6O5S — CID 44531384

IUPACN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C26H38N6O5S/c1-4-9-22(32(37)17-33)19(16-18(2)3)23(34)30-21(25(36)31-26-29-14-15-38-26)11-6-8-13-28-24(35)20-10-5-7-12-27-20/h5,7,10,12,14-15,17-19,21-22,37H,4,6,8-9,11,13,16H2,1-3H3,(H,28,35)(H,30,34)(H,29,31,36)/t19-,21+,22+/m1/s1
InChIKeyNAYOYPSVOVBFQX-HJNYFJLDSA-N
MW546.69 g/mol
LogP3.24
Rot. Bonds17

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

N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide (PubChem CID 44531384) has the molecular formula C26H38N6O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)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-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
PubChem CID44531384
Molecular FormulaC26H38N6O5S
Molecular Weight546.69 g/mol
Exact Mass546.26
IUPAC NameN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C26H38N6O5S/c1-4-9-22(32(37)17-33)19(16-18(2)3)23(34)30-21(25(36)31-26-29-14-15-38-26)11-6-8-13-28-24(35)20-10-5-7-12-27-20/h5,7,10,12,14-15,17-19,21-22,37H,4,6,8-9,11,13,16H2,1-3H3,(H,28,35)(H,30,34)(H,29,31,36)/t19-,21+,22+/m1/s1
InChIKeyNAYOYPSVOVBFQX-HJNYFJLDSA-N
XLogP3.24
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.24
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-(2-methylpropyl)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-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide (CID 44531384) is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide is CCC[C@@H]([C@@H](CC(C)C)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-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
The InChIKey is NAYOYPSVOVBFQX-HJNYFJLDSA-N. The full InChI is InChI=1S/C26H38N6O5S/c1-4-9-22(32(37)17-33)19(16-18(2)3)23(34)30-21(25(36)31-26-29-14-15-38-26)11-6-8-13-28-24(35)20-10-5-7-12-27-20/h5,7,10,12,14-15,17-19,21-22,37H,4,6,8-9,11,13,16H2,1-3H3,(H,28,35)(H,30,34)(H,29,31,36)/t19-,21+,22+/m1/s1.
What are the key properties of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide?
N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 3.24, 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-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide is sourced from PubChem (CID 44531384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).