(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

C32H29Cl2FN4O5 — CID 146509041

About (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

(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 (PubChem CID 146509041) has the molecular formula C32H29Cl2FN4O5 and a molecular weight of 639.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146509041
• Molecular Formula: C32H29Cl2FN4O5
• Molecular Weight: 639.51 g/mol
• Exact Mass: 638.15
• IUPAC Name: (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
• SMILES: COc1cc2nn3c(c2cc1C(=O)O)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N1CC1CC1
• InChI: InChI=1S/C32H29Cl2FN4O5/c1-32(31(42)36-18-6-3-5-17(33)11-18)26(19-7-4-8-22(34)27(19)35)28-24(38(32)14-16-9-10-16)15-44-29-20-12-21(30(40)41)25(43-2)13-23(20)37-39(28)29/h3-8,11-13,16,24,26,28H,9-10,14-15H2,1-2H3,(H,36,42)(H,40,41)/t24-,26-,28+,32+/m0/s1
• InChIKey: DCWLPEDPKYFRPQ-RNALLYIPSA-N
• XLogP: 6.40
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc2nn3c(c2cc1C(=O)O)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N1CC1CC1.

What is the InChIKey of (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?

The InChIKey is DCWLPEDPKYFRPQ-RNALLYIPSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O5/c1-32(31(42)36-18-6-3-5-17(33)11-18)26(19-7-4-8-22(34)27(19)35)28-24(38(32)14-16-9-10-16)15-44-29-20-12-21(30(40)41)25(43-2)13-23(20)37-39(28)29/h3-8,11-13,16,24,26,28H,9-10,14-15H2,1-2H3,(H,36,42)(H,40,41)/t24-,26-,28+,32+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 639.51 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146509041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).