tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate

C26H45NO4 — CID 10048621

IUPACtert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
SMILESCC(C)C[C@@H](O)[C@@H](O)[C@H](CCCCCCCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H45NO4/c1-20(2)19-23(28)24(29)22(27-25(30)31-26(3,4)5)18-14-9-7-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,20,22-24,28-29H,6-9,11,14-15,18-19H2,1-5H3,(H,27,30)/t22-,23+,24-/m0/s1
InChIKeyNWKZMWIBBIFWCS-VXNXHJTFSA-N
MW435.65 g/mol
LogP5.62
Rot. Bonds14

About tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate

tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate (PubChem CID 10048621) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
PubChem CID10048621
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Nametert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate
SMILESCC(C)C[C@@H](O)[C@@H](O)[C@H](CCCCCCCCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H45NO4/c1-20(2)19-23(28)24(29)22(27-25(30)31-26(3,4)5)18-14-9-7-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,20,22-24,28-29H,6-9,11,14-15,18-19H2,1-5H3,(H,27,30)/t22-,23+,24-/m0/s1
InChIKeyNWKZMWIBBIFWCS-VXNXHJTFSA-N
XLogP5.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
(2S)-2-amino-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]pent-4-enamide
CID 10408091
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate (CID 10048621) is tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate is CC(C)C[C@@H](O)[C@@H](O)[C@H](CCCCCCCCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate?
The InChIKey is NWKZMWIBBIFWCS-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H45NO4/c1-20(2)19-23(28)24(29)22(27-25(30)31-26(3,4)5)18-14-9-7-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,20,22-24,28-29H,6-9,11,14-15,18-19H2,1-5H3,(H,27,30)/t22-,23+,24-/m0/s1.
What are the key properties of tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate?
tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate has a molecular weight of 435.65 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5S,6S)-4,5-dihydroxy-2-methyl-14-phenyltetradecan-6-yl]carbamate is sourced from PubChem (CID 10048621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).