(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide

C39H47ClFN7O8 — CID 138720677

IUPAC(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIInChI=1S/C39H47ClFN7O8/c1-22-8-5-9-24(18-22)19-28(45-39(55)44-27-14-13-25(40)20-26(27)41)33(49)43-29-21-56-38(54)32-12-7-17-48(32)35(51)23(2)42-34(50)30-10-3-4-15-46(30)37(53)31-11-6-16-47(31)36(29)52/h5,8-9,13-14,18,20,23,28-32H,3-4,6-7,10-12,15-17,19,21H2,1-2H3,(H,42,50)(H,43,49)(H2,44,45,55)/t23-,28-,29-,30-,31-,32-/m0/s1
InChIKeyDDWCLHCUTBRDJV-HUZZHFCNSA-N
MW796.30 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide (PubChem CID 138720677) has the molecular formula C39H47ClFN7O8 and a molecular weight of 796.30 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
PubChem CID138720677
Molecular FormulaC39H47ClFN7O8
Molecular Weight796.30 g/mol
Exact Mass795.32
IUPAC Name(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIInChI=1S/C39H47ClFN7O8/c1-22-8-5-9-24(18-22)19-28(45-39(55)44-27-14-13-25(40)20-26(27)41)33(49)43-29-21-56-38(54)32-12-7-17-48(32)35(51)23(2)42-34(50)30-10-3-4-15-46(30)37(53)31-11-6-16-47(31)36(29)52/h5,8-9,13-14,18,20,23,28-32H,3-4,6-7,10-12,15-17,19,21H2,1-2H3,(H,42,50)(H,43,49)(H2,44,45,55)/t23-,28-,29-,30-,31-,32-/m0/s1
InChIKeyDDWCLHCUTBRDJV-HUZZHFCNSA-N
XLogP2.43
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.30
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,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]-3-(3-methylphenyl)propanamide
CID 134321863
(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide
CID 134321850
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,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]-3-(3-methylphenyl)propanamide
CID 159507298
(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
(2S)-N-[(3S,9S,13S,15R,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]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide
CID 158033308
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-(3,5-difluorophenyl)-N-[(7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 177491981
(2S)-3-(3,5-difluorophenyl)-N-[(1S,8S,11S,15R,17S,21S)-11,15-dimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 134490433
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1R)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide
CID 138720700
(E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
CID 52942414
(2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 138720680
(2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
CID 134321744
N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]octa-2,4,6-trienamide
CID 91077741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide (CID 138720677) is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide is Cc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.
What is the InChIKey of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is DDWCLHCUTBRDJV-HUZZHFCNSA-N. The full InChI is InChI=1S/C39H47ClFN7O8/c1-22-8-5-9-24(18-22)19-28(45-39(55)44-27-14-13-25(40)20-26(27)41)33(49)43-29-21-56-38(54)32-12-7-17-48(32)35(51)23(2)42-34(50)30-10-3-4-15-46(30)37(53)31-11-6-16-47(31)36(29)52/h5,8-9,13-14,18,20,23,28-32H,3-4,6-7,10-12,15-17,19,21H2,1-2H3,(H,42,50)(H,43,49)(H2,44,45,55)/t23-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide?
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 796.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 138720677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).