N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide

C27H33ClN2O4 — CID 71460282

IUPACN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)CCCCC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C27H33ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3,5-6,9-10,13-16,19,22,26H,4,7-8,11-12,17-18H2,1-2H3,(H,29,31)/t19-,22-,26-/m0/s1
InChIKeyXSIBKRLMRYYKFZ-NHZRIVAWSA-N
MW485.02 g/mol
LogP5.06
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide (PubChem CID 71460282) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide
PubChem CID71460282
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)CCCCC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C27H33ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3,5-6,9-10,13-16,19,22,26H,4,7-8,11-12,17-18H2,1-2H3,(H,29,31)/t19-,22-,26-/m0/s1
InChIKeyXSIBKRLMRYYKFZ-NHZRIVAWSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide (CID 71460282) is N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide is C[C@H]1[C@@H](c2ccccc2)OC(=O)CCCCC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide?
The InChIKey is XSIBKRLMRYYKFZ-NHZRIVAWSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3,5-6,9-10,13-16,19,22,26H,4,7-8,11-12,17-18H2,1-2H3,(H,29,31)/t19-,22-,26-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide has a molecular weight of 485.02 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-6-yl]acetamide is sourced from PubChem (CID 71460282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).