4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

C53H70N22O9 — CID 118729216

IUPAC4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCN(CCCN)CCCNC(=O)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C53H70N22O9/c1-68(18-9-13-54)19-10-14-56-42(76)12-16-59-51(82)44-64-40(29-74(44)7)66-50(81)39-24-33(27-73(39)6)62-49(80)38-23-32(26-72(38)5)61-48(79)37-22-31(25-71(37)4)60-46(77)35(55)11-15-58-47(78)36-21-34(28-70(36)3)63-53(84)45-65-41(30-75(45)8)67-52(83)43-57-17-20-69(43)2/h17,20-30,35H,9-16,18-19,54-55H2,1-8H3,(H,56,76)(H,58,78)(H,59,82)(H,60,77)(H,61,79)(H,62,80)(H,63,84)(H,66,81)(H,67,83)/t35-/m1/s1
InChIKeySZERJWCZCURNMH-PGUFJCEWSA-N
MW1159.29 g/mol
LogP0.50
Rot. Bonds27

About 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (PubChem CID 118729216) has the molecular formula C53H70N22O9 and a molecular weight of 1159.29 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
PubChem CID118729216
Molecular FormulaC53H70N22O9
Molecular Weight1159.29 g/mol
Exact Mass1158.57
IUPAC Name4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCN(CCCN)CCCNC(=O)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C53H70N22O9/c1-68(18-9-13-54)19-10-14-56-42(76)12-16-59-51(82)44-64-40(29-74(44)7)66-50(81)39-24-33(27-73(39)6)62-49(80)38-23-32(26-72(38)5)61-48(79)37-22-31(25-71(37)4)60-46(77)35(55)11-15-58-47(78)36-21-34(28-70(36)3)63-53(84)45-65-41(30-75(45)8)67-52(83)43-57-17-20-69(43)2/h17,20-30,35H,9-16,18-19,54-55H2,1-8H3,(H,56,76)(H,58,78)(H,59,82)(H,60,77)(H,61,79)(H,62,80)(H,63,84)(H,66,81)(H,67,83)/t35-/m1/s1
InChIKeySZERJWCZCURNMH-PGUFJCEWSA-N
XLogP0.50
TPSA390.36 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.29
LogP ≤ 50.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (CID 118729216) is 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is CN(CCCN)CCCNC(=O)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7nccn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The InChIKey is SZERJWCZCURNMH-PGUFJCEWSA-N. The full InChI is InChI=1S/C53H70N22O9/c1-68(18-9-13-54)19-10-14-56-42(76)12-16-59-51(82)44-64-40(29-74(44)7)66-50(81)39-24-33(27-73(39)6)62-49(80)38-23-32(26-72(38)5)61-48(79)37-22-31(25-71(37)4)60-46(77)35(55)11-15-58-47(78)36-21-34(28-70(36)3)63-53(84)45-65-41(30-75(45)8)67-52(83)43-57-17-20-69(43)2/h17,20-30,35H,9-16,18-19,54-55H2,1-8H3,(H,56,76)(H,58,78)(H,59,82)(H,60,77)(H,61,79)(H,62,80)(H,63,84)(H,66,81)(H,67,83)/t35-/m1/s1.
What are the key properties of 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1159.29 g/mol, XLogP of 0.50, 27 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 118729216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).