(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H53F2N7O7 — CID 134213476

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COCC3CC(C)(C)CN3C(=O)[C@H](C)NC(=O)C3CCCCN3C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C41H53F2N7O7/c1-24-10-12-29(13-11-24)45-40(56)47-31(18-26-16-27(42)19-28(43)17-26)35(51)46-32-22-57-21-30-20-41(3,4)23-50(30)37(53)25(2)44-36(52)33-8-5-6-14-48(33)39(55)34-9-7-15-49(34)38(32)54/h10-13,16-17,19,25,30-34H,5-9,14-15,18,20-23H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,56)/t25-,30?,31-,32-,33?,34?/m0/s1
InChIKeyVASABXCRDGIYPT-SJBFHWNBSA-N
MW793.91 g/mol
LogP3.02
Rot. Bonds6

About (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 134213476) has the molecular formula C41H53F2N7O7 and a molecular weight of 793.91 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID134213476
Molecular FormulaC41H53F2N7O7
Molecular Weight793.91 g/mol
Exact Mass793.40
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COCC3CC(C)(C)CN3C(=O)[C@H](C)NC(=O)C3CCCCN3C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C41H53F2N7O7/c1-24-10-12-29(13-11-24)45-40(56)47-31(18-26-16-27(42)19-28(43)17-26)35(51)46-32-22-57-21-30-20-41(3,4)23-50(30)37(53)25(2)44-36(52)33-8-5-6-14-48(33)39(55)34-9-7-15-49(34)38(32)54/h10-13,16-17,19,25,30-34H,5-9,14-15,18,20-23H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,56)/t25-,30?,31-,32-,33?,34?/m0/s1
InChIKeyVASABXCRDGIYPT-SJBFHWNBSA-N
XLogP3.02
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.91
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 134213476) is (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COCC3CC(C)(C)CN3C(=O)[C@H](C)NC(=O)C3CCCCN3C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is VASABXCRDGIYPT-SJBFHWNBSA-N. The full InChI is InChI=1S/C41H53F2N7O7/c1-24-10-12-29(13-11-24)45-40(56)47-31(18-26-16-27(42)19-28(43)17-26)35(51)46-32-22-57-21-30-20-41(3,4)23-50(30)37(53)25(2)44-36(52)33-8-5-6-14-48(33)39(55)34-9-7-15-49(34)38(32)54/h10-13,16-17,19,25,30-34H,5-9,14-15,18,20-23H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,56)/t25-,30?,31-,32-,33?,34?/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-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-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 793.91 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 134213476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).