tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate

C27H44N2O6 — CID 118577819

IUPACtert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
SMILESCC[C@H](C)C([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H44N2O6/c1-10-19(4)24(21(33-9)16-22(30)35-27(5,6)7)29(8)25(31)23(18(2)3)28-26(32)34-17-20-14-12-11-13-15-20/h11-15,18-19,21,23-24H,10,16-17H2,1-9H3,(H,28,32)/t19-,21+,23?,24?/m0/s1
InChIKeySXCDYMWHVBJDJZ-SPNUUIHVSA-N
MW492.66 g/mol
LogP4.56
Rot. Bonds12

About tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate (PubChem CID 118577819) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
PubChem CID118577819
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
SMILESCC[C@H](C)C([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C27H44N2O6/c1-10-19(4)24(21(33-9)16-22(30)35-27(5,6)7)29(8)25(31)23(18(2)3)28-26(32)34-17-20-14-12-11-13-15-20/h11-15,18-19,21,23-24H,10,16-17H2,1-9H3,(H,28,32)/t19-,21+,23?,24?/m0/s1
InChIKeySXCDYMWHVBJDJZ-SPNUUIHVSA-N
XLogP4.56
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 170255486
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 131731846
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate (CID 118577819) is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate is CC[C@H](C)C([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate?
The InChIKey is SXCDYMWHVBJDJZ-SPNUUIHVSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-10-19(4)24(21(33-9)16-22(30)35-27(5,6)7)29(8)25(31)23(18(2)3)28-26(32)34-17-20-14-12-11-13-15-20/h11-15,18-19,21,23-24H,10,16-17H2,1-9H3,(H,28,32)/t19-,21+,23?,24?/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate?
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate has a molecular weight of 492.66 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate is sourced from PubChem (CID 118577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).