N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

C83H95N25O13 — CID 71720366

IUPACN-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C83H95N25O13/c1-100(2)34-14-30-84-67(110)27-33-88-77(115)59-36-53(41-102(59)4)90-78(116)60-37-54(42-103(60)5)91-80(118)62-38-55(43-105(62)7)92-81(119)73-96-63(45-106(73)8)94-69(112)19-13-29-87-76(114)58-35-52(40-101(58)3)89-79(117)61-39-56(44-104(61)6)93-82(120)74-98-65(47-108(74)10)99-83(121)75-97-64(46-107(75)9)95-70(113)28-32-86-68(111)26-31-85-66(109)18-12-15-48-20-21-51-23-22-49-16-11-17-50-24-25-57(48)72(51)71(49)50/h11,16-17,20-25,35-47H,12-15,18-19,26-34H2,1-10H3,(H,84,110)(H,85,109)(H,86,111)(H,87,114)(H,88,115)(H,89,117)(H,90,116)(H,91,118)(H,92,119)(H,93,120)(H,94,112)(H,95,113)(H,99,121)
InChIKeyWMSVZPQLJKFFKQ-UHFFFAOYSA-N
MW1650.83 g/mol
LogP6.30
Rot. Bonds37

About N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (PubChem CID 71720366) has the molecular formula C83H95N25O13 and a molecular weight of 1650.83 g/mol. Its IUPAC name is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
PubChem CID71720366
Molecular FormulaC83H95N25O13
Molecular Weight1650.83 g/mol
Exact Mass1649.75
IUPAC NameN-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C83H95N25O13/c1-100(2)34-14-30-84-67(110)27-33-88-77(115)59-36-53(41-102(59)4)90-78(116)60-37-54(42-103(60)5)91-80(118)62-38-55(43-105(62)7)92-81(119)73-96-63(45-106(73)8)94-69(112)19-13-29-87-76(114)58-35-52(40-101(58)3)89-79(117)61-39-56(44-104(61)6)93-82(120)74-98-65(47-108(74)10)99-83(121)75-97-64(46-107(75)9)95-70(113)28-32-86-68(111)26-31-85-66(109)18-12-15-48-20-21-51-23-22-49-16-11-17-50-24-25-57(48)72(51)71(49)50/h11,16-17,20-25,35-47H,12-15,18-19,26-34H2,1-10H3,(H,84,110)(H,85,109)(H,86,111)(H,87,114)(H,88,115)(H,89,117)(H,90,116)(H,91,118)(H,92,119)(H,93,120)(H,94,112)(H,95,113)(H,99,121)
InChIKeyWMSVZPQLJKFFKQ-UHFFFAOYSA-N
XLogP6.30
TPSA459.65 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.83
LogP ≤ 56.30
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (CID 71720366) is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The InChIKey is WMSVZPQLJKFFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H95N25O13/c1-100(2)34-14-30-84-67(110)27-33-88-77(115)59-36-53(41-102(59)4)90-78(116)60-37-54(42-103(60)5)91-80(118)62-38-55(43-105(62)7)92-81(119)73-96-63(45-106(73)8)94-69(112)19-13-29-87-76(114)58-35-52(40-101(58)3)89-79(117)61-39-56(44-104(61)6)93-82(120)74-98-65(47-108(74)10)99-83(121)75-97-64(46-107(75)9)95-70(113)28-32-86-68(111)26-31-85-66(109)18-12-15-48-20-21-51-23-22-49-16-11-17-50-24-25-57(48)72(51)71(49)50/h11,16-17,20-25,35-47H,12-15,18-19,26-34H2,1-10H3,(H,84,110)(H,85,109)(H,86,111)(H,87,114)(H,88,115)(H,89,117)(H,90,116)(H,91,118)(H,92,119)(H,93,120)(H,94,112)(H,95,113)(H,99,121).
What are the key properties of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1650.83 g/mol, XLogP of 6.30, 37 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 71720366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).