(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

C29H49N3O3 — CID 25163982

IUPAC(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIInChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1
InChIKeyLHBBUGLYVFZUTH-GXVHRJHYSA-N
MW487.73 g/mol
LogP4.75
Rot. Bonds6

About (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 25163982) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
PubChem CID25163982
Molecular FormulaC29H49N3O3
Molecular Weight487.73 g/mol
Exact Mass487.38
IUPAC Name(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIInChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1
InChIKeyLHBBUGLYVFZUTH-GXVHRJHYSA-N
XLogP4.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-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)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (CID 25163982) is (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1.
What is the InChIKey of (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is LHBBUGLYVFZUTH-GXVHRJHYSA-N. The full InChI is InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1.
What are the key properties of (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione?
(3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 487.73 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 25163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).