(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

C28H50N4O4 — CID 166612069

IUPAC(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESC[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H]([C@H](O)CNCc2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C28H50N4O4/c1-20-13-11-9-7-8-10-12-14-26(34)32(6)21(2)27(35)30-24(15-20)25(33)19-29-18-22-16-23(36-31-22)17-28(3,4)5/h16,20-21,24-25,29,33H,7-15,17-19H2,1-6H3,(H,30,35)/t20-,21+,24+,25-/m1/s1
InChIKeyATCGBECVUPMSQP-HWIPXOPOSA-N
MW506.73 g/mol
LogP4.21
Rot. Bonds6

About (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 166612069) has the molecular formula C28H50N4O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
PubChem CID166612069
Molecular FormulaC28H50N4O4
Molecular Weight506.73 g/mol
Exact Mass506.38
IUPAC Name(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESC[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H]([C@H](O)CNCc2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C28H50N4O4/c1-20-13-11-9-7-8-10-12-14-26(34)32(6)21(2)27(35)30-24(15-20)25(33)19-29-18-22-16-23(36-31-22)17-28(3,4)5/h16,20-21,24-25,29,33H,7-15,17-19H2,1-6H3,(H,30,35)/t20-,21+,24+,25-/m1/s1
InChIKeyATCGBECVUPMSQP-HWIPXOPOSA-N
XLogP4.21
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.73
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (CID 166612069) is (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H]([C@H](O)CNCc2cc(CC(C)(C)C)on2)C1.
What is the InChIKey of (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is ATCGBECVUPMSQP-HWIPXOPOSA-N. The full InChI is InChI=1S/C28H50N4O4/c1-20-13-11-9-7-8-10-12-14-26(34)32(6)21(2)27(35)30-24(15-20)25(33)19-29-18-22-16-23(36-31-22)17-28(3,4)5/h16,20-21,24-25,29,33H,7-15,17-19H2,1-6H3,(H,30,35)/t20-,21+,24+,25-/m1/s1.
What are the key properties of (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
(3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 506.73 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,16S)-16-[(1R)-2-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 166612069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).