3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C27H32N4O3S — CID 87055826

IUPAC3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc5ocnc5cc4C3CC[C@]12C
InChIInChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-24(32)7-5-17-11-23(31-33-3)27(2)9-8-18-19(25(17)27)6-4-16-10-22-21(12-20(16)18)29-14-34-22/h10,12-14,17-19,25H,4-9,11H2,1-3H3,(H,28,30,32)/b31-23+/t17?,18?,19?,25?,27-/m1/s1
InChIKeyVHUTYZIDJHSZKU-RWIVJLMJSA-N
MW492.65 g/mol
LogP6.10
Rot. Bonds5

About 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 87055826) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID87055826
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc5ocnc5cc4C3CC[C@]12C
InChIInChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-24(32)7-5-17-11-23(31-33-3)27(2)9-8-18-19(25(17)27)6-4-16-10-22-21(12-20(16)18)29-14-34-22/h10,12-14,17-19,25H,4-9,11H2,1-3H3,(H,28,30,32)/b31-23+/t17?,18?,19?,25?,27-/m1/s1
InChIKeyVHUTYZIDJHSZKU-RWIVJLMJSA-N
XLogP6.10
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 87055826) is 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc5ocnc5cc4C3CC[C@]12C.
What is the InChIKey of 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is VHUTYZIDJHSZKU-RWIVJLMJSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-15-13-28-26(35-15)30-24(32)7-5-17-11-23(31-33-3)27(2)9-8-18-19(25(17)27)6-4-16-10-22-21(12-20(16)18)29-14-34-22/h10,12-14,17-19,25H,4-9,11H2,1-3H3,(H,28,30,32)/b31-23+/t17?,18?,19?,25?,27-/m1/s1.
What are the key properties of 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 492.65 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15R,17E,18S)-17-methoxyimino-18-methyl-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87055826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).