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

C30H54N4O4 — CID 166612067

IUPAC(3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-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)CNC(C)(C)c2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C30H54N4O4/c1-21-15-13-11-9-10-12-14-16-27(36)34(8)22(2)28(37)32-24(17-21)25(35)20-31-30(6,7)26-18-23(38-33-26)19-29(3,4)5/h18,21-22,24-25,31,35H,9-17,19-20H2,1-8H3,(H,32,37)/t21-,22+,24+,25-/m1/s1
InChIKeyCLUWBLNXFKEMJK-BPJRBCGYSA-N
MW534.79 g/mol
LogP4.94
Rot. Bonds6

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

(3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 166612067) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name(3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
PubChem CID166612067
Molecular FormulaC30H54N4O4
Molecular Weight534.79 g/mol
Exact Mass534.41
IUPAC Name(3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-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)CNC(C)(C)c2cc(CC(C)(C)C)on2)C1
InChIInChI=1S/C30H54N4O4/c1-21-15-13-11-9-10-12-14-16-27(36)34(8)22(2)28(37)32-24(17-21)25(35)20-31-30(6,7)26-18-23(38-33-26)19-29(3,4)5/h18,21-22,24-25,31,35H,9-17,19-20H2,1-8H3,(H,32,37)/t21-,22+,24+,25-/m1/s1
InChIKeyCLUWBLNXFKEMJK-BPJRBCGYSA-N
XLogP4.94
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.79
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-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-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (CID 166612067) is (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-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)CNC(C)(C)c2cc(CC(C)(C)C)on2)C1.
What is the InChIKey of (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is CLUWBLNXFKEMJK-BPJRBCGYSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-21-15-13-11-9-10-12-14-16-27(36)34(8)22(2)28(37)32-24(17-21)25(35)20-31-30(6,7)26-18-23(38-33-26)19-29(3,4)5/h18,21-22,24-25,31,35H,9-17,19-20H2,1-8H3,(H,32,37)/t21-,22+,24+,25-/m1/s1.
What are the key properties of (3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
(3S,14R,16S)-16-[(1R)-2-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 534.79 g/mol, XLogP of 4.94, 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-[2-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]propan-2-ylamino]-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 166612067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).