(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide

C32H53N3O7 — CID 121404077

IUPAC(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide
SMILESCC[C@H](C)C([C@@H](CC(=O)NC[C@H]1OC(C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C32H53N3O7/c1-10-21(4)27(35(6)32(38)22(5)20(2)3)24(39-7)18-26(36)34-19-25-28(40-8)29(41-9)30(42-25)31(37)33-17-16-23-14-12-11-13-15-23/h11-15,20-22,24-25,27-30H,10,16-19H2,1-9H3,(H,33,37)(H,34,36)/t21-,22-,24+,25+,27?,28+,29-,30?/m0/s1
InChIKeyHAQCBICGEHKSNF-KGXWAHSNSA-N
MW591.79 g/mol
LogP2.83
Rot. Bonds17

About (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide

(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide (PubChem CID 121404077) has the molecular formula C32H53N3O7 and a molecular weight of 591.79 g/mol. Its IUPAC name is (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide
PubChem CID121404077
Molecular FormulaC32H53N3O7
Molecular Weight591.79 g/mol
Exact Mass591.39
IUPAC Name(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide
SMILESCC[C@H](C)C([C@@H](CC(=O)NC[C@H]1OC(C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C32H53N3O7/c1-10-21(4)27(35(6)32(38)22(5)20(2)3)24(39-7)18-26(36)34-19-25-28(40-8)29(41-9)30(42-25)31(37)33-17-16-23-14-12-11-13-15-23/h11-15,20-22,24-25,27-30H,10,16-19H2,1-9H3,(H,33,37)(H,34,36)/t21-,22-,24+,25+,27?,28+,29-,30?/m0/s1
InChIKeyHAQCBICGEHKSNF-KGXWAHSNSA-N
XLogP2.83
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 66556720
(3S,4R,5R)-3-methoxy-N-[(3S)-2-methoxy-3-methyl-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-4-[methyl-[2-(3-methylbutanoylamino)acetyl]amino]-N-propylheptanamide
CID 135229243
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]-4-oxopyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 90091383
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10305691
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfonyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10234032
benzyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 170255300
N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 172566077
tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
CID 66555542
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 22717762
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
(2S)-N-[(2S)-4-amino-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531598
(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid
CID 174344291

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide?
The IUPAC name of (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide (CID 121404077) is (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide is CC[C@H](C)C([C@@H](CC(=O)NC[C@H]1OC(C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](C)C(C)C.
What is the InChIKey of (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide?
The InChIKey is HAQCBICGEHKSNF-KGXWAHSNSA-N. The full InChI is InChI=1S/C32H53N3O7/c1-10-21(4)27(35(6)32(38)22(5)20(2)3)24(39-7)18-26(36)34-19-25-28(40-8)29(41-9)30(42-25)31(37)33-17-16-23-14-12-11-13-15-23/h11-15,20-22,24-25,27-30H,10,16-19H2,1-9H3,(H,33,37)(H,34,36)/t21-,22-,24+,25+,27?,28+,29-,30?/m0/s1.
What are the key properties of (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide?
(3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide has a molecular weight of 591.79 g/mol, XLogP of 2.83, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[[[(3R,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]amino]methyl]-3,4-dimethoxy-N-(2-phenylethyl)oxolane-2-carboxamide is sourced from PubChem (CID 121404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).