(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide

C26H49N3O4 — CID 42636931

IUPAC(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
InChIInChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1
InChIKeyWOSHLTWGKJOHON-VROINQGHSA-N
MW467.70 g/mol
LogP3.78
Rot. Bonds7

About (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide

(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide (PubChem CID 42636931) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide
PubChem CID42636931
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Name(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
InChIInChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1
InChIKeyWOSHLTWGKJOHON-VROINQGHSA-N
XLogP3.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide?
The IUPAC name of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide (CID 42636931) is (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide.
What is the SMILES notation for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide?
The canonical SMILES for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1.
What is the InChIKey of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide?
The InChIKey is WOSHLTWGKJOHON-VROINQGHSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide?
(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide has a molecular weight of 467.70 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]butanamide is sourced from PubChem (CID 42636931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).