(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide

C29H42N4O4 — CID 69227077

IUPAC(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCCNc2cc(cc(OC)n2)C(=O)N1
InChIInChI=1S/C29H42N4O4/c1-4-5-13-31-28(35)20(2)15-25(34)24-17-22-12-9-11-21(16-22)10-7-6-8-14-30-26-18-23(29(36)32-24)19-27(33-26)37-3/h9,11-12,16,18-20,24-25,34H,4-8,10,13-15,17H2,1-3H3,(H,30,33)(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1
InChIKeyCTQGFWBADSRVGP-YNJKOYDBSA-N
MW510.68 g/mol
LogP3.87
Rot. Bonds8

About (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide

(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide (PubChem CID 69227077) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide
PubChem CID69227077
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCCNc2cc(cc(OC)n2)C(=O)N1
InChIInChI=1S/C29H42N4O4/c1-4-5-13-31-28(35)20(2)15-25(34)24-17-22-12-9-11-21(16-22)10-7-6-8-14-30-26-18-23(29(36)32-24)19-27(33-26)37-3/h9,11-12,16,18-20,24-25,34H,4-8,10,13-15,17H2,1-3H3,(H,30,33)(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1
InChIKeyCTQGFWBADSRVGP-YNJKOYDBSA-N
XLogP3.87
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide?
The IUPAC name of (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide (CID 69227077) is (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide.
What is the SMILES notation for (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide?
The canonical SMILES for (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1Cc2cccc(c2)CCCCCNc2cc(cc(OC)n2)C(=O)N1.
What is the InChIKey of (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide?
The InChIKey is CTQGFWBADSRVGP-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-4-5-13-31-28(35)20(2)15-25(34)24-17-22-12-9-11-21(16-22)10-7-6-8-14-30-26-18-23(29(36)32-24)19-27(33-26)37-3/h9,11-12,16,18-20,24-25,34H,4-8,10,13-15,17H2,1-3H3,(H,30,33)(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1.
What are the key properties of (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide?
(2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide has a molecular weight of 510.68 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-4-hydroxy-4-[(4S)-19-methoxy-2-oxo-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6,8,10(22),17,19-hexaen-4-yl]-2-methylbutanamide is sourced from PubChem (CID 69227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).