(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide

C28H40N4O3 — CID 69227179

IUPAC(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCNc2cc(cc(C)n2)C(=O)N1
InChIInChI=1S/C28H40N4O3/c1-4-5-12-30-27(34)19(2)14-25(33)24-17-22-11-8-10-21(16-22)9-6-7-13-29-26-18-23(28(35)32-24)15-20(3)31-26/h8,10-11,15-16,18-19,24-25,33H,4-7,9,12-14,17H2,1-3H3,(H,29,31)(H,30,34)(H,32,35)/t19-,24+,25+/m1/s1
InChIKeyXITUUYICCONKKK-NGXZDTIWSA-N
MW480.65 g/mol
LogP3.78
Rot. Bonds7

About (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide

(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide (PubChem CID 69227179) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide
PubChem CID69227179
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCNc2cc(cc(C)n2)C(=O)N1
InChIInChI=1S/C28H40N4O3/c1-4-5-12-30-27(34)19(2)14-25(33)24-17-22-11-8-10-21(16-22)9-6-7-13-29-26-18-23(28(35)32-24)15-20(3)31-26/h8,10-11,15-16,18-19,24-25,33H,4-7,9,12-14,17H2,1-3H3,(H,29,31)(H,30,34)(H,32,35)/t19-,24+,25+/m1/s1
InChIKeyXITUUYICCONKKK-NGXZDTIWSA-N
XLogP3.78
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide?
The IUPAC name of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide (CID 69227179) is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide.
What is the SMILES notation for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide?
The canonical SMILES for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCNc2cc(cc(C)n2)C(=O)N1.
What is the InChIKey of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide?
The InChIKey is XITUUYICCONKKK-NGXZDTIWSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-4-5-12-30-27(34)19(2)14-25(33)24-17-22-11-8-10-21(16-22)9-6-7-13-29-26-18-23(28(35)32-24)15-20(3)31-26/h8,10-11,15-16,18-19,24-25,33H,4-7,9,12-14,17H2,1-3H3,(H,29,31)(H,30,34)(H,32,35)/t19-,24+,25+/m1/s1.
What are the key properties of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide?
(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide has a molecular weight of 480.65 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4S)-18-methyl-2-oxo-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-4-yl]butanamide is sourced from PubChem (CID 69227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).