(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C28H41N5O10S — CID 177463413

IUPAC(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1CC1C(=O)NC(C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H41N5O10S/c1-44(40,41)23-10-3-2-7-19(23)17-21-20(26(36)32-39)8-6-14-43-28(38)29-11-5-4-9-22(31-25(21)35)27(37)30-18-24(34)33-12-15-42-16-13-33/h2-3,7,10,20-22,39H,4-6,8-9,11-18H2,1H3,(H,29,38)(H,30,37)(H,31,35)(H,32,36)/t20-,21?,22?/m0/s1
InChIKeyCOWWDHIPBGLZED-HWELCPFYSA-N
MW639.73 g/mol
LogP-0.48
Rot. Bonds7

About (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 177463413) has the molecular formula C28H41N5O10S and a molecular weight of 639.73 g/mol. Its IUPAC name is (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID177463413
Molecular FormulaC28H41N5O10S
Molecular Weight639.73 g/mol
Exact Mass639.26
IUPAC Name(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1CC1C(=O)NC(C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H41N5O10S/c1-44(40,41)23-10-3-2-7-19(23)17-21-20(26(36)32-39)8-6-14-43-28(38)29-11-5-4-9-22(31-25(21)35)27(37)30-18-24(34)33-12-15-42-16-13-33/h2-3,7,10,20-22,39H,4-6,8-9,11-18H2,1H3,(H,29,38)(H,30,37)(H,31,35)(H,32,36)/t20-,21?,22?/m0/s1
InChIKeyCOWWDHIPBGLZED-HWELCPFYSA-N
XLogP-0.48
TPSA209.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 177463413) is (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CS(=O)(=O)c1ccccc1CC1C(=O)NC(C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is COWWDHIPBGLZED-HWELCPFYSA-N. The full InChI is InChI=1S/C28H41N5O10S/c1-44(40,41)23-10-3-2-7-19(23)17-21-20(26(36)32-39)8-6-14-43-28(38)29-11-5-4-9-22(31-25(21)35)27(37)30-18-24(34)33-12-15-42-16-13-33/h2-3,7,10,20-22,39H,4-6,8-9,11-18H2,1H3,(H,29,38)(H,30,37)(H,31,35)(H,32,36)/t20-,21?,22?/m0/s1.
What are the key properties of (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 639.73 g/mol, XLogP of -0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 177463413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).