(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide

C24H40N6O4 — CID 44532114

IUPAC(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H40N6O4/c1-5-9-18(30(34)15-31)17(14-16-10-7-6-8-11-16)21(32)28-20(24(2,3)4)22(33)29-23-26-13-12-19(25)27-23/h12-13,15-18,20,34H,5-11,14H2,1-4H3,(H,28,32)(H3,25,26,27,29,33)/t17-,18+,20-/m1/s1
InChIKeySQBPGHRZCRAONO-WSTZPKSXSA-N
MW476.62 g/mol
LogP3.13
Rot. Bonds11

About (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide

(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide (PubChem CID 44532114) has the molecular formula C24H40N6O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
PubChem CID44532114
Molecular FormulaC24H40N6O4
Molecular Weight476.62 g/mol
Exact Mass476.31
IUPAC Name(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H40N6O4/c1-5-9-18(30(34)15-31)17(14-16-10-7-6-8-11-16)21(32)28-20(24(2,3)4)22(33)29-23-26-13-12-19(25)27-23/h12-13,15-18,20,34H,5-11,14H2,1-4H3,(H,28,32)(H3,25,26,27,29,33)/t17-,18+,20-/m1/s1
InChIKeySQBPGHRZCRAONO-WSTZPKSXSA-N
XLogP3.13
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide (CID 44532114) is (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O.
What is the InChIKey of (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?
The InChIKey is SQBPGHRZCRAONO-WSTZPKSXSA-N. The full InChI is InChI=1S/C24H40N6O4/c1-5-9-18(30(34)15-31)17(14-16-10-7-6-8-11-16)21(32)28-20(24(2,3)4)22(33)29-23-26-13-12-19(25)27-23/h12-13,15-18,20,34H,5-11,14H2,1-4H3,(H,28,32)(H3,25,26,27,29,33)/t17-,18+,20-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?
(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide has a molecular weight of 476.62 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide is sourced from PubChem (CID 44532114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).