N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C36H44N10O3S — CID 135745779

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(CCC(C)C)s3)n(C)c2)n(C)c1)c1cc2ccccc2cn1
InChIInChI=1S/C36H44N10O3S/c1-22(2)12-13-30-31(35(49)38-14-9-15-44(3)4)42-36(50-30)43-34(48)29-18-26(21-46(29)6)41-33(47)28-17-25(20-45(28)5)40-32(37)27-16-23-10-7-8-11-24(23)19-39-27/h7-8,10-11,16-22H,9,12-15H2,1-6H3,(H2,37,40)(H,38,49)(H,41,47)(H,42,43,48)
InChIKeyFGUIICKZOGQQDP-UHFFFAOYSA-N
MW696.88 g/mol
LogP5.58
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 135745779) has the molecular formula C36H44N10O3S and a molecular weight of 696.88 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID135745779
Molecular FormulaC36H44N10O3S
Molecular Weight696.88 g/mol
Exact Mass696.33
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(CCC(C)C)s3)n(C)c2)n(C)c1)c1cc2ccccc2cn1
InChIInChI=1S/C36H44N10O3S/c1-22(2)12-13-30-31(35(49)38-14-9-15-44(3)4)42-36(50-30)43-34(48)29-18-26(21-46(29)6)41-33(47)28-17-25(20-45(28)5)40-32(37)27-16-23-10-7-8-11-24(23)19-39-27/h7-8,10-11,16-22H,9,12-15H2,1-6H3,(H2,37,40)(H,38,49)(H,41,47)(H,42,43,48)
InChIKeyFGUIICKZOGQQDP-UHFFFAOYSA-N
XLogP5.58
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 135745779) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is [H]/N=C(/Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(CCC(C)C)s3)n(C)c2)n(C)c1)c1cc2ccccc2cn1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FGUIICKZOGQQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N10O3S/c1-22(2)12-13-30-31(35(49)38-14-9-15-44(3)4)42-36(50-30)43-34(48)29-18-26(21-46(29)6)41-33(47)28-17-25(20-45(28)5)40-32(37)27-16-23-10-7-8-11-24(23)19-39-27/h7-8,10-11,16-22H,9,12-15H2,1-6H3,(H2,37,40)(H,38,49)(H,41,47)(H,42,43,48).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 696.88 g/mol, XLogP of 5.58, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135745779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).