(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

C29H37F2N5O4 — CID 130181110

About (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 130181110) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

• Compound Name: (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
• PubChem CID: 130181110
• Molecular Formula: C29H37F2N5O4
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.28
• IUPAC Name: (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1F)C1=CN2C[C@H]3N(CCN4CCCC4)C[C@@H]4CCCC[C@@H]4N3C(=O)C2=C(O)C1O
• InChI: InChI=1S/C29H37F2N5O4/c30-20-8-7-18(22(31)13-20)14-32-28(39)21-16-35-17-24-34(12-11-33-9-3-4-10-33)15-19-5-1-2-6-23(19)36(24)29(40)25(35)27(38)26(21)37/h7-8,13,16,19,23-24,26,37-38H,1-6,9-12,14-15,17H2,(H,32,39)/t19-,23-,24-,26?/m0/s1
• InChIKey: AQPOTUISLSNGBD-ZOTWNAARSA-N
• XLogP: 2.05
• TPSA: 99.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?

The IUPAC name of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (CID 130181110) is (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

What is the SMILES notation for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?

The canonical SMILES for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is O=C(NCc1ccc(F)cc1F)C1=CN2C[C@H]3N(CCN4CCCC4)C[C@@H]4CCCC[C@@H]4N3C(=O)C2=C(O)C1O.

What is the InChIKey of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?

The InChIKey is AQPOTUISLSNGBD-ZOTWNAARSA-N. The full InChI is InChI=1S/C29H37F2N5O4/c30-20-8-7-18(22(31)13-20)14-32-28(39)21-16-35-17-24-34(12-11-33-9-3-4-10-33)15-19-5-1-2-6-23(19)36(24)29(40)25(35)27(38)26(21)37/h7-8,13,16,19,23-24,26,37-38H,1-6,9-12,14-15,17H2,(H,32,39)/t19-,23-,24-,26?/m0/s1.

What are the key properties of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?

(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 130181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).