3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide

C48H64N14O8S2 — CID 87300694

IUPAC3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)CN(CC(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)n(C)c3)C(=O)c3cccc(C(N)=O)c3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C48H64N14O8S2/c1-27(2)39-37(44(68)50-16-12-18-58(5)6)54-47(71-39)56-42(66)33-21-31(23-60(33)9)52-35(63)25-62(46(70)30-15-11-14-29(20-30)41(49)65)26-36(64)53-32-22-34(61(10)24-32)43(67)57-48-55-38(40(72-48)28(3)4)45(69)51-17-13-19-59(7)8/h11,14-15,20-24,27-28H,12-13,16-19,25-26H2,1-10H3,(H2,49,65)(H,50,68)(H,51,69)(H,52,63)(H,53,64)(H,54,56,66)(H,55,57,67)
InChIKeyNJULAQNYPXRVOF-UHFFFAOYSA-N
MW1029.26 g/mol
LogP4.21
Rot. Bonds24

About 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide

3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide (PubChem CID 87300694) has the molecular formula C48H64N14O8S2 and a molecular weight of 1029.26 g/mol. Its IUPAC name is 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
PubChem CID87300694
Molecular FormulaC48H64N14O8S2
Molecular Weight1029.26 g/mol
Exact Mass1028.45
IUPAC Name3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)CN(CC(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)n(C)c3)C(=O)c3cccc(C(N)=O)c3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C48H64N14O8S2/c1-27(2)39-37(44(68)50-16-12-18-58(5)6)54-47(71-39)56-42(66)33-21-31(23-60(33)9)52-35(63)25-62(46(70)30-15-11-14-29(20-30)41(49)65)26-36(64)53-32-22-34(61(10)24-32)43(67)57-48-55-38(40(72-48)28(3)4)45(69)51-17-13-19-59(7)8/h11,14-15,20-24,27-28H,12-13,16-19,25-26H2,1-10H3,(H2,49,65)(H,50,68)(H,51,69)(H,52,63)(H,53,64)(H,54,56,66)(H,55,57,67)
InChIKeyNJULAQNYPXRVOF-UHFFFAOYSA-N
XLogP4.21
TPSA280.12 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.26
LogP ≤ 54.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide (CID 87300694) is 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide is CC(C)c1sc(NC(=O)c2cc(NC(=O)CN(CC(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)n(C)c3)C(=O)c3cccc(C(N)=O)c3)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?
The InChIKey is NJULAQNYPXRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N14O8S2/c1-27(2)39-37(44(68)50-16-12-18-58(5)6)54-47(71-39)56-42(66)33-21-31(23-60(33)9)52-35(63)25-62(46(70)30-15-11-14-29(20-30)41(49)65)26-36(64)53-32-22-34(61(10)24-32)43(67)57-48-55-38(40(72-48)28(3)4)45(69)51-17-13-19-59(7)8/h11,14-15,20-24,27-28H,12-13,16-19,25-26H2,1-10H3,(H2,49,65)(H,50,68)(H,51,69)(H,52,63)(H,53,64)(H,54,56,66)(H,55,57,67).
What are the key properties of 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide?
3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide has a molecular weight of 1029.26 g/mol, XLogP of 4.21, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis[2-[[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 87300694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).