(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

C40H51ClFN7O9 — CID 138720700

IUPAC(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
SMILESCc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C40H51ClFN7O9/c1-20-9-7-10-25(15-20)17-29(45-40(57)44-28-13-12-26(41)18-27(28)42)34(51)46-32-24(5)58-39(56)31-16-21(2)19-49(31)36(53)22(3)43-35(52)33(23(4)50)47(6)37(54)30-11-8-14-48(30)38(32)55/h7,9-10,12-13,15,18,21-24,29-33,50H,8,11,14,16-17,19H2,1-6H3,(H,43,52)(H,46,51)(H2,44,45,57)/t21-,22+,23-,24+,29+,30+,31+,32+,33+/m1/s1
InChIKeyUBUVLLMRXDWKPH-BLXOXZTESA-N
MW828.34 g/mol
LogP1.89
Rot. Bonds7

About (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

(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 (PubChem CID 138720700) has the molecular formula C40H51ClFN7O9 and a molecular weight of 828.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138720700
Molecular FormulaC40H51ClFN7O9
Molecular Weight828.34 g/mol
Exact Mass827.34
IUPAC Name(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
SMILESCc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C40H51ClFN7O9/c1-20-9-7-10-25(15-20)17-29(45-40(57)44-28-13-12-26(41)18-27(28)42)34(51)46-32-24(5)58-39(56)31-16-21(2)19-49(31)36(53)22(3)43-35(52)33(23(4)50)47(6)37(54)30-11-8-14-48(30)38(32)55/h7,9-10,12-13,15,18,21-24,29-33,50H,8,11,14,16-17,19H2,1-6H3,(H,43,52)(H,46,51)(H2,44,45,57)/t21-,22+,23-,24+,29+,30+,31+,32+,33+/m1/s1
InChIKeyUBUVLLMRXDWKPH-BLXOXZTESA-N
XLogP1.89
TPSA206.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.34
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-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 134321657
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 134321701
(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
(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)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,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]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 134352272
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide
CID 134352323
(2S)-2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(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]propanamide
CID 145149971
(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)-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)-3-(3,5-difluorophenyl)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 176931495
(2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,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 134322004
N-[16-(aminomethyl)-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-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 123296386

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.
What is the InChIKey of (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?
The InChIKey is UBUVLLMRXDWKPH-BLXOXZTESA-N. The full InChI is InChI=1S/C40H51ClFN7O9/c1-20-9-7-10-25(15-20)17-29(45-40(57)44-28-13-12-26(41)18-27(28)42)34(51)46-32-24(5)58-39(56)31-16-21(2)19-49(31)36(53)22(3)43-35(52)33(23(4)50)47(6)37(54)30-11-8-14-48(30)38(32)55/h7,9-10,12-13,15,18,21-24,29-33,50H,8,11,14,16-17,19H2,1-6H3,(H,43,52)(H,46,51)(H2,44,45,57)/t21-,22+,23-,24+,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 828.34 g/mol, XLogP of 1.89, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138720700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).