(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide

C25H40N4O4 — CID 44532107

IUPAC(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N(O)C=O
InChIInChI=1S/C25H40N4O4/c1-4-11-21(29(33)17-30)20(16-19-12-7-6-8-13-19)24(31)28-23(18(3)5-2)25(32)27-22-14-9-10-15-26-22/h9-10,14-15,17-21,23,33H,4-8,11-13,16H2,1-3H3,(H,28,31)(H,26,27,32)/t18-,20-,21+,23+/m1/s1
InChIKeyWMZZMPLMDHHRPU-WQJYWUQFSA-N
MW460.62 g/mol
LogP4.15
Rot. Bonds13

About (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide (PubChem CID 44532107) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide
PubChem CID44532107
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N(O)C=O
InChIInChI=1S/C25H40N4O4/c1-4-11-21(29(33)17-30)20(16-19-12-7-6-8-13-19)24(31)28-23(18(3)5-2)25(32)27-22-14-9-10-15-26-22/h9-10,14-15,17-21,23,33H,4-8,11-13,16H2,1-3H3,(H,28,31)(H,26,27,32)/t18-,20-,21+,23+/m1/s1
InChIKeyWMZZMPLMDHHRPU-WQJYWUQFSA-N
XLogP4.15
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide?
The IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide (CID 44532107) is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide.
What is the SMILES notation for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide?
The canonical SMILES for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N(O)C=O.
What is the InChIKey of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide?
The InChIKey is WMZZMPLMDHHRPU-WQJYWUQFSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-4-11-21(29(33)17-30)20(16-19-12-7-6-8-13-19)24(31)28-23(18(3)5-2)25(32)27-22-14-9-10-15-26-22/h9-10,14-15,17-21,23,33H,4-8,11-13,16H2,1-3H3,(H,28,31)(H,26,27,32)/t18-,20-,21+,23+/m1/s1.
What are the key properties of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide?
(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide has a molecular weight of 460.62 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]hexanamide is sourced from PubChem (CID 44532107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).