(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

C38H47F2N7O8 — CID 134352500

About (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 134352500) has the molecular formula C38H47F2N7O8 and a molecular weight of 767.83 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• PubChem CID: 134352500
• Molecular Formula: C38H47F2N7O8
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.35
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• SMILES: Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
• InChI: InChI=1S/C38H47F2N7O8/c1-20-10-12-27(13-11-20)42-38(54)43-28(18-24-16-25(39)19-26(40)17-24)33(49)44-31-23(4)55-37(53)30-9-7-15-47(30)34(50)21(2)41-32(48)22(3)45(5)35(51)29-8-6-14-46(29)36(31)52/h10-13,16-17,19,21-23,28-31H,6-9,14-15,18H2,1-5H3,(H,41,48)(H,44,49)(H2,42,43,54)/t21-,22-,23-,28-,29-,30-,31?/m0/s1
• InChIKey: JWYHGFSBKAIFRM-HCRWYKALSA-N
• XLogP: 1.77
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 134352500) is (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The InChIKey is JWYHGFSBKAIFRM-HCRWYKALSA-N. The full InChI is InChI=1S/C38H47F2N7O8/c1-20-10-12-27(13-11-20)42-38(54)43-28(18-24-16-25(39)19-26(40)17-24)33(49)44-31-23(4)55-37(53)30-9-7-15-47(30)34(50)21(2)41-32(48)22(3)45(5)35(51)29-8-6-14-46(29)36(31)52/h10-13,16-17,19,21-23,28-31H,6-9,14-15,18H2,1-5H3,(H,41,48)(H,44,49)(H2,42,43,54)/t21-,22-,23-,28-,29-,30-,31?/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide has a molecular weight of 767.83 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is sourced from PubChem (CID 134352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).