(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C40H48F2IN7O8 — CID 137381893

About (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 137381893) has the molecular formula C40H48F2IN7O8 and a molecular weight of 919.76 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 137381893
• Molecular Formula: C40H48F2IN7O8
• Molecular Weight: 919.76 g/mol
• Exact Mass: 919.26
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(I)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H48F2IN7O8/c1-21-15-32-39(56)58-23(3)33(47-34(51)29(18-24-16-25(41)19-26(42)17-24)46-40(57)45-28-11-9-27(43)10-12-28)38(55)49-14-6-8-31(49)37(54)48-13-5-4-7-30(48)35(52)44-22(2)36(53)50(32)20-21/h9-12,16-17,19,21-23,29-33H,4-8,13-15,18,20H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22+,23+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: GXRVPGSIHQDUDL-HCIPLZSCSA-N
• XLogP: 2.85
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	919.76
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 137381893) is (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(I)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

The InChIKey is GXRVPGSIHQDUDL-HCIPLZSCSA-N. The full InChI is InChI=1S/C40H48F2IN7O8/c1-21-15-32-39(56)58-23(3)33(47-34(51)29(18-24-16-25(41)19-26(42)17-24)46-40(57)45-28-11-9-27(43)10-12-28)38(55)49-14-6-8-31(49)37(54)48-13-5-4-7-30(48)35(52)44-22(2)36(53)50(32)20-21/h9-12,16-17,19,21-23,29-33H,4-8,13-15,18,20H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22+,23+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 919.76 g/mol, XLogP of 2.85, 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-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 137381893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).