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

C32H52N2O6 — CID 170255300

IUPACbenzyl (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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C32H52N2O6/c1-10-22(4)29(33(7)31(36)23(5)21(2)3)27(38-8)19-28(35)34-18-14-17-26(34)30(39-9)24(6)32(37)40-20-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-27,29-30H,10,14,17-20H2,1-9H3/t22-,23-,24+,26-,27+,29-,30+/m0/s1
InChIKeyWIOJSWIXBKQONQ-XPYIQIHRSA-N
MW560.78 g/mol
LogP4.94
Rot. Bonds15

About 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

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 (PubChem CID 170255300) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID170255300
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
IUPAC Namebenzyl (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
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C32H52N2O6/c1-10-22(4)29(33(7)31(36)23(5)21(2)3)27(38-8)19-28(35)34-18-14-17-26(34)30(39-9)24(6)32(37)40-20-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-27,29-30H,10,14,17-20H2,1-9H3/t22-,23-,24+,26-,27+,29-,30+/m0/s1
InChIKeyWIOJSWIXBKQONQ-XPYIQIHRSA-N
XLogP4.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041
[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 148674639
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
(2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide
CID 159894575
[1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
CID 118175000
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC)N(C)C(=O)[C@@H](C)C(C)C.
What is the InChIKey of 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?
The InChIKey is WIOJSWIXBKQONQ-XPYIQIHRSA-N. The full InChI is InChI=1S/C32H52N2O6/c1-10-22(4)29(33(7)31(36)23(5)21(2)3)27(38-8)19-28(35)34-18-14-17-26(34)30(39-9)24(6)32(37)40-20-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-27,29-30H,10,14,17-20H2,1-9H3/t22-,23-,24+,26-,27+,29-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.78 g/mol, XLogP of 4.94, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).