methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

C31H58N4O7 — CID 135352895

IUPACmethyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)C(NC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C31H58N4O7/c1-14-20(4)26(34(10)28(37)25(19(2)3)32-30(39)31(6,7)33(8)9)23(40-11)18-24(36)35-17-15-16-22(35)27(41-12)21(5)29(38)42-13/h19-23,25-27H,14-18H2,1-13H3,(H,32,39)/t20-,21+,22?,23+,25?,26-,27+/m0/s1
InChIKeyARUDLANUQRYZGX-NQCXGLCGSA-N
MW598.83 g/mol
LogP2.56
Rot. Bonds16

About methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (PubChem CID 135352895) has the molecular formula C31H58N4O7 and a molecular weight of 598.83 g/mol. Its IUPAC name is methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
PubChem CID135352895
Molecular FormulaC31H58N4O7
Molecular Weight598.83 g/mol
Exact Mass598.43
IUPAC Namemethyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)C(NC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C31H58N4O7/c1-14-20(4)26(34(10)28(37)25(19(2)3)32-30(39)31(6,7)33(8)9)23(40-11)18-24(36)35-17-15-16-22(35)27(41-12)21(5)29(38)42-13/h19-23,25-27H,14-18H2,1-13H3,(H,32,39)/t20-,21+,22?,23+,25?,26-,27+/m0/s1
InChIKeyARUDLANUQRYZGX-NQCXGLCGSA-N
XLogP2.56
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate with MolForge

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Related Compounds

methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 129071765
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2R,3R)-3-methoxy-3-[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-methylpropanoic acid
CID 146256394
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 78011248
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 170255418
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732
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
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxypropanoate
CID 130238501
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130293079
methyl 2-[[3-[1-[4-[[5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158859175
methyl 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118468786
methyl N-[3-[1-[4-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamate
CID 166969959

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (CID 135352895) is methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)C(NC(=O)C(C)(C)N(C)C)C(C)C.
What is the InChIKey of methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The InChIKey is ARUDLANUQRYZGX-NQCXGLCGSA-N. The full InChI is InChI=1S/C31H58N4O7/c1-14-20(4)26(34(10)28(37)25(19(2)3)32-30(39)31(6,7)33(8)9)23(40-11)18-24(36)35-17-15-16-22(35)27(41-12)21(5)29(38)42-13/h19-23,25-27H,14-18H2,1-13H3,(H,32,39)/t20-,21+,22?,23+,25?,26-,27+/m0/s1.
What are the key properties of methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate has a molecular weight of 598.83 g/mol, XLogP of 2.56, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 135352895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).