(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

C36H42ClF2N7O8 — CID 177491981

IUPAC(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
SMILESC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H42ClF2N7O8/c1-19-32(49)46-13-5-7-29(46)35(52)54-18-27(33(50)45-12-4-6-28(45)34(51)44(3)20(2)30(47)40-19)42-31(48)26(16-21-14-23(38)17-24(39)15-21)43-36(53)41-25-10-8-22(37)9-11-25/h8-11,14-15,17,19-20,26-29H,4-7,12-13,16,18H2,1-3H3,(H,40,47)(H,42,48)(H2,41,43,53)/t19-,20-,26-,27?,28-,29-/m0/s1
InChIKeySYKAARPWJLWZFX-JGDZTILLSA-N
MW774.22 g/mol
LogP1.73
Rot. Bonds6

About (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

(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 (PubChem CID 177491981) has the molecular formula C36H42ClF2N7O8 and a molecular weight of 774.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177491981
Molecular FormulaC36H42ClF2N7O8
Molecular Weight774.22 g/mol
Exact Mass773.28
IUPAC Name(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
SMILESC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H42ClF2N7O8/c1-19-32(49)46-13-5-7-29(46)35(52)54-18-27(33(50)45-12-4-6-28(45)34(51)44(3)20(2)30(47)40-19)42-31(48)26(16-21-14-23(38)17-24(39)15-21)43-36(53)41-25-10-8-22(37)9-11-25/h8-11,14-15,17,19-20,26-29H,4-7,12-13,16,18H2,1-3H3,(H,40,47)(H,42,48)(H2,41,43,53)/t19-,20-,26-,27?,28-,29-/m0/s1
InChIKeySYKAARPWJLWZFX-JGDZTILLSA-N
XLogP1.73
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.22
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 134352500
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,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]amino]propan-2-yl]-5-methylhex-2-enamide
CID 59753455
3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide
CID 123640107
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,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]amino]propan-2-yl]hex-2-enamide
CID 91284437
(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
(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,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]amino]propan-2-yl]oct-2-enamide
CID 59753302
(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,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]amino]propan-2-yl]hex-2-enamide
CID 59753386
(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
(2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,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 91540999
(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-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 59753418
(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
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-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]propanamide
CID 134352544

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(Cl)cc2)COC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is SYKAARPWJLWZFX-JGDZTILLSA-N. The full InChI is InChI=1S/C36H42ClF2N7O8/c1-19-32(49)46-13-5-7-29(46)35(52)54-18-27(33(50)45-12-4-6-28(45)34(51)44(3)20(2)30(47)40-19)42-31(48)26(16-21-14-23(38)17-24(39)15-21)43-36(53)41-25-10-8-22(37)9-11-25/h8-11,14-15,17,19-20,26-29H,4-7,12-13,16,18H2,1-3H3,(H,40,47)(H,42,48)(H2,41,43,53)/t19-,20-,26-,27?,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 774.22 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177491981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).