(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide

C27H33Cl2N5O2 — CID 90078975

IUPAC(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N/C(=N/CC1CCC(Cl)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIInChI=1S/C27H33Cl2N5O2/c1-17(35)24(26(30)36)32-27(31-15-18-7-11-21(28)12-8-18)34-16-23(19-5-3-2-4-6-19)25(33-34)20-9-13-22(29)14-10-20/h2-6,9-10,13-14,17-18,21,23-24,35H,7-8,11-12,15-16H2,1H3,(H2,30,36)(H,31,32)/t17-,18?,21?,23+,24+/m1/s1
InChIKeyUMBBMJNEKLQBIE-OIJMNVMESA-N
MW530.50 g/mol
LogP4.12
Rot. Bonds7

About (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide

(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide (PubChem CID 90078975) has the molecular formula C27H33Cl2N5O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide
PubChem CID90078975
Molecular FormulaC27H33Cl2N5O2
Molecular Weight530.50 g/mol
Exact Mass529.20
IUPAC Name(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N/C(=N/CC1CCC(Cl)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
InChIInChI=1S/C27H33Cl2N5O2/c1-17(35)24(26(30)36)32-27(31-15-18-7-11-21(28)12-8-18)34-16-23(19-5-3-2-4-6-19)25(33-34)20-9-13-22(29)14-10-20/h2-6,9-10,13-14,17-18,21,23-24,35H,7-8,11-12,15-16H2,1H3,(H2,30,36)(H,31,32)/t17-,18?,21?,23+,24+/m1/s1
InChIKeyUMBBMJNEKLQBIE-OIJMNVMESA-N
XLogP4.12
TPSA103.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide (CID 90078975) is (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide is C[C@@H](O)[C@H](N/C(=N/CC1CCC(Cl)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O.
What is the InChIKey of (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide?
The InChIKey is UMBBMJNEKLQBIE-OIJMNVMESA-N. The full InChI is InChI=1S/C27H33Cl2N5O2/c1-17(35)24(26(30)36)32-27(31-15-18-7-11-21(28)12-8-18)34-16-23(19-5-3-2-4-6-19)25(33-34)20-9-13-22(29)14-10-20/h2-6,9-10,13-14,17-18,21,23-24,35H,7-8,11-12,15-16H2,1H3,(H2,30,36)(H,31,32)/t17-,18?,21?,23+,24+/m1/s1.
What are the key properties of (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide?
(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide has a molecular weight of 530.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 90078975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).