methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C46H54FN13O9 — CID 101161820

IUPACmethyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](F)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(C(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C46H54FN13O9/c1-54(2)12-10-11-39(61)26-13-33(55(3)20-26)42(64)50-29-16-36(58(6)23-29)44(66)51-28-14-34(56(4)22-28)41(63)48-19-32(47)40(62)49-27-15-35(57(5)21-27)43(65)52-30-17-37(59(7)24-30)45(67)53-31-18-38(46(68)69-9)60(8)25-31/h13-18,20-25,32H,10-12,19H2,1-9H3,(H,48,63)(H,49,62)(H,50,64)(H,51,66)(H,52,65)(H,53,67)/t32-/m0/s1
InChIKeyQHHXQGXNUNFJTO-YTTGMZPUSA-N
MW952.02 g/mol
LogP3.74
Rot. Bonds19

About methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 101161820) has the molecular formula C46H54FN13O9 and a molecular weight of 952.02 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID101161820
Molecular FormulaC46H54FN13O9
Molecular Weight952.02 g/mol
Exact Mass951.42
IUPAC Namemethyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](F)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(C(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C46H54FN13O9/c1-54(2)12-10-11-39(61)26-13-33(55(3)20-26)42(64)50-29-16-36(58(6)23-29)44(66)51-28-14-34(56(4)22-28)41(63)48-19-32(47)40(62)49-27-15-35(57(5)21-27)43(65)52-30-17-37(59(7)24-30)45(67)53-31-18-38(46(68)69-9)60(8)25-31/h13-18,20-25,32H,10-12,19H2,1-9H3,(H,48,63)(H,49,62)(H,50,64)(H,51,66)(H,52,65)(H,53,67)/t32-/m0/s1
InChIKeyQHHXQGXNUNFJTO-YTTGMZPUSA-N
XLogP3.74
TPSA250.79 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.02
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 101161820) is methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](F)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(C(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is QHHXQGXNUNFJTO-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H54FN13O9/c1-54(2)12-10-11-39(61)26-13-33(55(3)20-26)42(64)50-29-16-36(58(6)23-29)44(66)51-28-14-34(56(4)22-28)41(63)48-19-32(47)40(62)49-27-15-35(57(5)21-27)43(65)52-30-17-37(59(7)24-30)45(67)53-31-18-38(46(68)69-9)60(8)25-31/h13-18,20-25,32H,10-12,19H2,1-9H3,(H,48,63)(H,49,62)(H,50,64)(H,51,66)(H,52,65)(H,53,67)/t32-/m0/s1.
What are the key properties of methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 952.02 g/mol, XLogP of 3.74, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 101161820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).