(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

C28H36ClN5O7 — CID 98869125

IUPAC(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H36ClN5O7/c29-17-3-1-2-15(8-17)12-33-13-18-9-19(33)28(40)32-6-7-34(27(39)16-4-5-16)20(14-32)26(38)30-11-22-25(37)24(36)21(41-22)10-23(35)31-18/h1-3,8,16,18-22,24-25,36-37H,4-7,9-14H2,(H,30,38)(H,31,35)/t18-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyFYHBIIFTSHNDIK-BLZXGSKESA-N
MW590.08 g/mol
LogP-1.14
Rot. Bonds3

About (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 98869125) has the molecular formula C28H36ClN5O7 and a molecular weight of 590.08 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID98869125
Molecular FormulaC28H36ClN5O7
Molecular Weight590.08 g/mol
Exact Mass589.23
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H36ClN5O7/c29-17-3-1-2-15(8-17)12-33-13-18-9-19(33)28(40)32-6-7-34(27(39)16-4-5-16)20(14-32)26(38)30-11-22-25(37)24(36)21(41-22)10-23(35)31-18/h1-3,8,16,18-22,24-25,36-37H,4-7,9-14H2,(H,30,38)(H,31,35)/t18-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyFYHBIIFTSHNDIK-BLZXGSKESA-N
XLogP-1.14
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.08
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione with MolForge

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Related Compounds

(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869122
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869150
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 99693796
4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
CID 100631002
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100631258
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(oxane-4-carbonyl)-4-propan-2-yl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869139
[1-[(3-chlorophenyl)methyl]-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 42869813
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 98869125) is (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3Cc3cccc(Cl)c3)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is FYHBIIFTSHNDIK-BLZXGSKESA-N. The full InChI is InChI=1S/C28H36ClN5O7/c29-17-3-1-2-15(8-17)12-33-13-18-9-19(33)28(40)32-6-7-34(27(39)16-4-5-16)20(14-32)26(38)30-11-22-25(37)24(36)21(41-22)10-23(35)31-18/h1-3,8,16,18-22,24-25,36-37H,4-7,9-14H2,(H,30,38)(H,31,35)/t18-,19-,20-,21-,22+,24-,25+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione has a molecular weight of 590.08 g/mol, XLogP of -1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is sourced from PubChem (CID 98869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).