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

C29H52N4O4 — CID 166612070

IUPAC(3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-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)CN[C@@H](C)c2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C29H52N4O4/c1-20-14-12-10-8-9-11-13-15-27(35)33(7)22(3)28(36)31-25(16-20)26(34)19-30-21(2)24-17-23(37-32-24)18-29(4,5)6/h17,20-22,25-26,30,34H,8-16,18-19H2,1-7H3,(H,31,36)/t20-,21+,22+,25+,26-/m1/s1
InChIKeyCNBUCEDWOCWNJY-HCQBBNJVSA-N
MW520.76 g/mol
LogP4.77
Rot. Bonds6

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

(3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 166612070) has the molecular formula C29H52N4O4 and a molecular weight of 520.76 g/mol. Its IUPAC name is (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name(3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
PubChem CID166612070
Molecular FormulaC29H52N4O4
Molecular Weight520.76 g/mol
Exact Mass520.40
IUPAC Name(3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-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)CN[C@@H](C)c2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C29H52N4O4/c1-20-14-12-10-8-9-11-13-15-27(35)33(7)22(3)28(36)31-25(16-20)26(34)19-30-21(2)24-17-23(37-32-24)18-29(4,5)6/h17,20-22,25-26,30,34H,8-16,18-19H2,1-7H3,(H,31,36)/t20-,21+,22+,25+,26-/m1/s1
InChIKeyCNBUCEDWOCWNJY-HCQBBNJVSA-N
XLogP4.77
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-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-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (CID 166612070) is (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-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)CN[C@@H](C)c2cc(CC(C)(C)C)on2)C1.
What is the InChIKey of (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is CNBUCEDWOCWNJY-HCQBBNJVSA-N. The full InChI is InChI=1S/C29H52N4O4/c1-20-14-12-10-8-9-11-13-15-27(35)33(7)22(3)28(36)31-25(16-20)26(34)19-30-21(2)24-17-23(37-32-24)18-29(4,5)6/h17,20-22,25-26,30,34H,8-16,18-19H2,1-7H3,(H,31,36)/t20-,21+,22+,25+,26-/m1/s1.
What are the key properties of (3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
(3S,14R,16S)-16-[(1R)-2-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 520.76 g/mol, XLogP of 4.77, 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-[[(1S)-1-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]ethyl]amino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 166612070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).