(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide

C33H32Cl2FN5O3 — CID 129271316

IUPAC(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
SMILESCN(O)C(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@](C)(C(=O)Nc1cccc(Cl)c1)N2CC1CC1
InChIInChI=1S/C33H32Cl2FN5O3/c1-33(32(43)37-21-6-3-5-20(34)16-21)28(22-7-4-8-23(35)29(22)36)27-26(41(33)17-18-9-10-18)13-14-40-25-12-11-19(31(42)39(2)44)15-24(25)38-30(27)40/h3-8,11-12,15-16,18,26-28,44H,9-10,13-14,17H2,1-2H3,(H,37,43)/t26-,27+,28-,33+/m0/s1
InChIKeyKDNMLWPVDKKHFC-UUZIFAJNSA-N
MW636.56 g/mol
LogP6.71
Rot. Bonds6

About (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide

(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide (PubChem CID 129271316) has the molecular formula C33H32Cl2FN5O3 and a molecular weight of 636.56 g/mol. Its IUPAC name is (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide.

Molecular Properties

Compound Name(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
PubChem CID129271316
Molecular FormulaC33H32Cl2FN5O3
Molecular Weight636.56 g/mol
Exact Mass635.19
IUPAC Name(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
SMILESCN(O)C(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@](C)(C(=O)Nc1cccc(Cl)c1)N2CC1CC1
InChIInChI=1S/C33H32Cl2FN5O3/c1-33(32(43)37-21-6-3-5-20(34)16-21)28(22-7-4-8-23(35)29(22)36)27-26(41(33)17-18-9-10-18)13-14-40-25-12-11-19(31(42)39(2)44)15-24(25)38-30(27)40/h3-8,11-12,15-16,18,26-28,44H,9-10,13-14,17H2,1-2H3,(H,37,43)/t26-,27+,28-,33+/m0/s1
InChIKeyKDNMLWPVDKKHFC-UUZIFAJNSA-N
XLogP6.71
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide with MolForge

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Related Compounds

(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-(dimethylamino)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4-carboxamide
CID 129271400
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 146426381
(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 129271331
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 155455956
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-(2-hydroxyethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxamide
CID 129028478
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]cyclopropane-1-carboxylic acid
CID 129028611
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
CID 158674381
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(3-methylbut-2-enyl)-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 154999339
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361
N-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(1-cyclopropylethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]acetamide
CID 155759697
(3R,4R,5R,7R)-4-(3-bromo-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5-methyl-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708180
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-12-carboxylic acid
CID 146509041

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide?
The IUPAC name of (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide (CID 129271316) is (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide.
What is the SMILES notation for (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide?
The canonical SMILES for (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide is CN(O)C(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@](C)(C(=O)Nc1cccc(Cl)c1)N2CC1CC1.
What is the InChIKey of (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide?
The InChIKey is KDNMLWPVDKKHFC-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H32Cl2FN5O3/c1-33(32(43)37-21-6-3-5-20(34)16-21)28(22-7-4-8-23(35)29(22)36)27-26(41(33)17-18-9-10-18)13-14-40-25-12-11-19(31(42)39(2)44)15-24(25)38-30(27)40/h3-8,11-12,15-16,18,26-28,44H,9-10,13-14,17H2,1-2H3,(H,37,43)/t26-,27+,28-,33+/m0/s1.
What are the key properties of (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide?
(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide has a molecular weight of 636.56 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide is sourced from PubChem (CID 129271316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).