(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione

C33H41F2N5O5S — CID 154813448

IUPAC(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2C[C@@H](NC4CCC(F)(F)CC4)C[C@H]2C(=O)NCc2ccccc2CC(=O)N3)cc1
InChIInChI=1S/C33H41F2N5O5S/c1-46(44,45)27-8-6-21(7-9-27)18-39-19-25-16-29(39)32(43)40-20-26(37-24-10-12-33(34,35)13-11-24)15-28(40)31(42)36-17-23-5-3-2-4-22(23)14-30(41)38-25/h2-9,24-26,28-29,37H,10-20H2,1H3,(H,36,42)(H,38,41)/t25-,26+,28+,29+/m1/s1
InChIKeyVGJASKYKFJUINR-JMZGFNRRSA-N
MW657.78 g/mol
LogP2.16
Rot. Bonds5

About (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione

(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione (PubChem CID 154813448) has the molecular formula C33H41F2N5O5S and a molecular weight of 657.78 g/mol. Its IUPAC name is (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione.

Molecular Properties

Compound Name(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione
PubChem CID154813448
Molecular FormulaC33H41F2N5O5S
Molecular Weight657.78 g/mol
Exact Mass657.28
IUPAC Name(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2C[C@@H](NC4CCC(F)(F)CC4)C[C@H]2C(=O)NCc2ccccc2CC(=O)N3)cc1
InChIInChI=1S/C33H41F2N5O5S/c1-46(44,45)27-8-6-21(7-9-27)18-39-19-25-16-29(39)32(43)40-20-26(37-24-10-12-33(34,35)13-11-24)15-28(40)31(42)36-17-23-5-3-2-4-22(23)14-30(41)38-25/h2-9,24-26,28-29,37H,10-20H2,1H3,(H,36,42)(H,38,41)/t25-,26+,28+,29+/m1/s1
InChIKeyVGJASKYKFJUINR-JMZGFNRRSA-N
XLogP2.16
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.78
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione with MolForge

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Related Compounds

(1S,8S,19R)-6-benzoyl-21-[(4-methylsulfonylphenyl)methyl]-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117208
(4S,6S,19R,22S)-4-(benzylamino)-21-(2-phenoxyacetyl)-2,8,18,21,24-pentazapentacyclo[22.2.2.119,22.02,6.010,15]nonacosa-10,12,14-triene-7,17,23-trione
CID 154814047
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CID 99937922
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 146116335
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 155986876
(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165420670

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione?
The IUPAC name of (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione (CID 154813448) is (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione.
What is the SMILES notation for (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione?
The canonical SMILES for (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione is CS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N2C[C@@H](NC4CCC(F)(F)CC4)C[C@H]2C(=O)NCc2ccccc2CC(=O)N3)cc1.
What is the InChIKey of (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione?
The InChIKey is VGJASKYKFJUINR-JMZGFNRRSA-N. The full InChI is InChI=1S/C33H41F2N5O5S/c1-46(44,45)27-8-6-21(7-9-27)18-39-19-25-16-29(39)32(43)40-20-26(37-24-10-12-33(34,35)13-11-24)15-28(40)31(42)36-17-23-5-3-2-4-22(23)14-30(41)38-25/h2-9,24-26,28-29,37H,10-20H2,1H3,(H,36,42)(H,38,41)/t25-,26+,28+,29+/m1/s1.
What are the key properties of (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione?
(1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione has a molecular weight of 657.78 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,20R)-5-[(4,4-difluorocyclohexyl)amino]-22-[(4-methylsulfonylphenyl)methyl]-3,9,19,22-tetrazatetracyclo[18.2.1.03,7.011,16]tricosa-11,13,15-triene-2,8,18-trione is sourced from PubChem (CID 154813448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).