(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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

C40H49ClF2N8O10S — CID 134352339

IUPAC(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Nc3ccc(Cl)cc3F)C(=O)N3CC(NS(C)(=O)=O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H49ClF2N8O10S/c1-21-13-33-39(57)61-20-30(45-34(52)29(15-23-7-6-8-25(42)14-23)47-40(58)46-28-11-10-24(41)16-27(28)43)37(55)51-19-26(48-62(3,59)60)17-32(51)38(56)49-12-5-4-9-31(49)35(53)44-22(2)36(54)50(33)18-21/h6-8,10-11,14,16,21-22,26,29-33,48H,4-5,9,12-13,15,17-20H2,1-3H3,(H,44,53)(H,45,52)(H2,46,47,58)/t21-,22+,26?,29+,30+,31+,32+,33+/m1/s1
InChIKeyTXKBHBNDMPWXLI-SYLRCNQWSA-N
MW907.39 g/mol
LogP1.03
Rot. Bonds8

About (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 134352339) has the molecular formula C40H49ClF2N8O10S and a molecular weight of 907.39 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 CID134352339
Molecular FormulaC40H49ClF2N8O10S
Molecular Weight907.39 g/mol
Exact Mass906.29
IUPAC Name(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Nc3ccc(Cl)cc3F)C(=O)N3CC(NS(C)(=O)=O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H49ClF2N8O10S/c1-21-13-33-39(57)61-20-30(45-34(52)29(15-23-7-6-8-25(42)14-23)47-40(58)46-28-11-10-24(41)16-27(28)43)37(55)51-19-26(48-62(3,59)60)17-32(51)38(56)49-12-5-4-9-31(49)35(53)44-22(2)36(54)50(33)18-21/h6-8,10-11,14,16,21-22,26,29-33,48H,4-5,9,12-13,15,17-20H2,1-3H3,(H,44,53)(H,45,52)(H2,46,47,58)/t21-,22+,26?,29+,30+,31+,32+,33+/m1/s1
InChIKeyTXKBHBNDMPWXLI-SYLRCNQWSA-N
XLogP1.03
TPSA232.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500907.39
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 134352339) is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(F)c3)NC(=O)Nc3ccc(Cl)cc3F)C(=O)N3CC(NS(C)(=O)=O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 TXKBHBNDMPWXLI-SYLRCNQWSA-N. The full InChI is InChI=1S/C40H49ClF2N8O10S/c1-21-13-33-39(57)61-20-30(45-34(52)29(15-23-7-6-8-25(42)14-23)47-40(58)46-28-11-10-24(41)16-27(28)43)37(55)51-19-26(48-62(3,59)60)17-32(51)38(56)49-12-5-4-9-31(49)35(53)44-22(2)36(54)50(33)18-21/h6-8,10-11,14,16,21-22,26,29-33,48H,4-5,9,12-13,15,17-20H2,1-3H3,(H,44,53)(H,45,52)(H2,46,47,58)/t21-,22+,26?,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 907.39 g/mol, XLogP of 1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-fluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-5-(methanesulfonamido)-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 134352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).