methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

C29H45F3N6O7 — CID 134576753

IUPACmethyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C29H45F3N6O7/c1-8-17(2)25(37(4)23(40)15-35-28-33-12-11-21(36-28)29(30,31)32)20(43-5)14-22(39)38-13-9-10-19(38)26(45-7)18(3)27(42)34-16-24(41)44-6/h11-12,17-20,25-26H,8-10,13-16H2,1-7H3,(H,34,42)(H,33,35,36)/t17-,18+,19-,20+,25-,26+/m0/s1
InChIKeyKUJRIDVBCCDIKS-SRFKLDCVSA-N
MW646.71 g/mol
LogP2.12
Rot. Bonds16

About methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (PubChem CID 134576753) has the molecular formula C29H45F3N6O7 and a molecular weight of 646.71 g/mol. Its IUPAC name is methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
PubChem CID134576753
Molecular FormulaC29H45F3N6O7
Molecular Weight646.71 g/mol
Exact Mass646.33
IUPAC Namemethyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C29H45F3N6O7/c1-8-17(2)25(37(4)23(40)15-35-28-33-12-11-21(36-28)29(30,31)32)20(43-5)14-22(39)38-13-9-10-19(38)26(45-7)18(3)27(42)34-16-24(41)44-6/h11-12,17-20,25-26H,8-10,13-16H2,1-7H3,(H,34,42)(H,33,35,36)/t17-,18+,19-,20+,25-,26+/m0/s1
InChIKeyKUJRIDVBCCDIKS-SRFKLDCVSA-N
XLogP2.12
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.71
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (CID 134576753) is methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNc1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The InChIKey is KUJRIDVBCCDIKS-SRFKLDCVSA-N. The full InChI is InChI=1S/C29H45F3N6O7/c1-8-17(2)25(37(4)23(40)15-35-28-33-12-11-21(36-28)29(30,31)32)20(43-5)14-22(39)38-13-9-10-19(38)26(45-7)18(3)27(42)34-16-24(41)44-6/h11-12,17-20,25-26H,8-10,13-16H2,1-7H3,(H,34,42)(H,33,35,36)/t17-,18+,19-,20+,25-,26+/m0/s1.
What are the key properties of methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate has a molecular weight of 646.71 g/mol, XLogP of 2.12, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is sourced from PubChem (CID 134576753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).