(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C40H47F2N7O10 — CID 144801324

About (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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 144801324) has the molecular formula C40H47F2N7O10 and a molecular weight of 823.85 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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: 144801324
• Molecular Formula: C40H47F2N7O10
• Molecular Weight: 823.85 g/mol
• Exact Mass: 823.34
• IUPAC Name: (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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]1CC2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCCC3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H47F2N7O10/c1-21-12-31-39(55)57-19-28(37(53)48-11-5-7-30(48)38(54)47-10-4-3-6-29(47)35(51)43-22(2)36(52)49(31)18-21)45-34(50)27(15-23-13-24(41)16-25(42)14-23)46-40(56)44-26-8-9-32-33(17-26)59-20-58-32/h8-9,13-14,16-17,21-22,27-31H,3-7,10-12,15,18-20H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,56)/t21-,22-,27-,28-,29-,30?,31?/m0/s1
• InChIKey: UXCPBJBIENWPCS-XPIZMYAUSA-N
• XLogP: 1.58
• TPSA: 205.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.85
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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 144801324) is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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]1CC2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCCC3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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 UXCPBJBIENWPCS-XPIZMYAUSA-N. The full InChI is InChI=1S/C40H47F2N7O10/c1-21-12-31-39(55)57-19-28(37(53)48-11-5-7-30(48)38(54)47-10-4-3-6-29(47)35(51)43-22(2)36(52)49(31)18-21)45-34(50)27(15-23-13-24(41)16-25(42)14-23)46-40(56)44-26-8-9-32-33(17-26)59-20-58-32/h8-9,13-14,16-17,21-22,27-31H,3-7,10-12,15,18-20H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,56)/t21-,22-,27-,28-,29-,30?,31?/m0/s1.

What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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 823.85 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S,22S)-15,19-dimethyl-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 144801324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).