(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C22H39N5O7 — CID 10885391

IUPAC(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C22H39N5O7/c1-13(2)12-16-15(20(30)27-33)8-7-11-34-22(32)24-10-6-5-9-17(26-19(16)29)21(31)25-14(3)18(28)23-4/h13-17,33H,5-12H2,1-4H3,(H,23,28)(H,24,32)(H,25,31)(H,26,29)(H,27,30)/t14-,15-,16+,17-/m0/s1
InChIKeyOSOBOMGYNPIPHU-NXOAAHMSSA-N
MW485.58 g/mol
LogP0.20
Rot. Bonds6

About (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10885391) has the molecular formula C22H39N5O7 and a molecular weight of 485.58 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10885391
Molecular FormulaC22H39N5O7
Molecular Weight485.58 g/mol
Exact Mass485.28
IUPAC Name(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C22H39N5O7/c1-13(2)12-16-15(20(30)27-33)8-7-11-34-22(32)24-10-6-5-9-17(26-19(16)29)21(31)25-14(3)18(28)23-4/h13-17,33H,5-12H2,1-4H3,(H,23,28)(H,24,32)(H,25,31)(H,26,29)(H,27,30)/t14-,15-,16+,17-/m0/s1
InChIKeyOSOBOMGYNPIPHU-NXOAAHMSSA-N
XLogP0.20
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10885391) is (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is OSOBOMGYNPIPHU-NXOAAHMSSA-N. The full InChI is InChI=1S/C22H39N5O7/c1-13(2)12-16-15(20(30)27-33)8-7-11-34-22(32)24-10-6-5-9-17(26-19(16)29)21(31)25-14(3)18(28)23-4/h13-17,33H,5-12H2,1-4H3,(H,23,28)(H,24,32)(H,25,31)(H,26,29)(H,27,30)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 485.58 g/mol, XLogP of 0.20, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).