N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

C27H34N4O5 — CID 54657243

IUPACN-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2
InChIInChI=1S/C27H34N4O5/c1-3-4-25(32)30-19-5-8-23-21(15-19)27(34)31(2)22-7-6-20(36-24(22)17-35-23)16-26(33)29-14-11-18-9-12-28-13-10-18/h5,8-10,12-13,15,20,22,24H,3-4,6-7,11,14,16-17H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24-/m1/s1
InChIKeyVNMIAHPUAYTVKQ-KIFXHHALSA-N
MW494.59 g/mol
LogP2.95
Rot. Bonds8

About N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (PubChem CID 54657243) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.

Molecular Properties

Compound NameN-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
PubChem CID54657243
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC NameN-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2
InChIInChI=1S/C27H34N4O5/c1-3-4-25(32)30-19-5-8-23-21(15-19)27(34)31(2)22-7-6-20(36-24(22)17-35-23)16-26(33)29-14-11-18-9-12-28-13-10-18/h5,8-10,12-13,15,20,22,24H,3-4,6-7,11,14,16-17H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24-/m1/s1
InChIKeyVNMIAHPUAYTVKQ-KIFXHHALSA-N
XLogP2.95
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54657468
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54654605
N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide
CID 54657049
2-[(2S,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54655090
N-[(2R,4aS,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655820
N-[(2S,4aR,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655813
N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54656276
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54654902
2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54653986
N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide
CID 54654580
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The IUPAC name of N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (CID 54657243) is N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.
What is the SMILES notation for N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The canonical SMILES for N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2.
What is the InChIKey of N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The InChIKey is VNMIAHPUAYTVKQ-KIFXHHALSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-4-25(32)30-19-5-8-23-21(15-19)27(34)31(2)22-7-6-20(36-24(22)17-35-23)16-26(33)29-14-11-18-9-12-28-13-10-18/h5,8-10,12-13,15,20,22,24H,3-4,6-7,11,14,16-17H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24-/m1/s1.
What are the key properties of N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide has a molecular weight of 494.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is sourced from PubChem (CID 54657243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).