trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide

C38H52N16O7 — CID 10033483

IUPACtrans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide
SMILESCCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCNC(=O)[C@@H]3C[C@H]3C(=O)NCCNC(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cccc(CNCCN)n3)n2)n1
InChIInChI=1S/C38H52N16O7/c1-4-6-30(55)49-28-19-54(3)32(50-28)38(61)52-29-20-53(2)31(51-29)37(60)45-14-12-43-34(57)25-16-24(25)33(56)42-11-13-44-35(58)27(15-23-18-41-21-46-23)48-36(59)26-8-5-7-22(47-26)17-40-10-9-39/h5,7-8,18-21,24-25,27,40H,4,6,9-17,39H2,1-3H3,(H,41,46)(H,42,56)(H,43,57)(H,44,58)(H,45,60)(H,48,59)(H,49,55)(H,52,61)/t24-,25-,27+/m1/s1
InChIKeyRQAVWMQNMVYZKX-SLQPCKNISA-N
MW844.94 g/mol
LogP-1.93
Rot. Bonds23

About trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide

trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide (PubChem CID 10033483) has the molecular formula C38H52N16O7 and a molecular weight of 844.94 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide
PubChem CID10033483
Molecular FormulaC38H52N16O7
Molecular Weight844.94 g/mol
Exact Mass844.42
IUPAC Nametrans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide
SMILESCCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCNC(=O)[C@@H]3C[C@H]3C(=O)NCCNC(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cccc(CNCCN)n3)n2)n1
InChIInChI=1S/C38H52N16O7/c1-4-6-30(55)49-28-19-54(3)32(50-28)38(61)52-29-20-53(2)31(51-29)37(60)45-14-12-43-34(57)25-16-24(25)33(56)42-11-13-44-35(58)27(15-23-18-41-21-46-23)48-36(59)26-8-5-7-22(47-26)17-40-10-9-39/h5,7-8,18-21,24-25,27,40H,4,6,9-17,39H2,1-3H3,(H,41,46)(H,42,56)(H,43,57)(H,44,58)(H,45,60)(H,48,59)(H,49,55)(H,52,61)/t24-,25-,27+/m1/s1
InChIKeyRQAVWMQNMVYZKX-SLQPCKNISA-N
XLogP-1.93
TPSA318.96 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 5-1.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 10485951
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
(2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide
CID 102184509
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
CID 102010308

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide (CID 10033483) is trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide is CCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCNC(=O)[C@@H]3C[C@H]3C(=O)NCCNC(=O)[C@H](Cc3cnc[nH]3)NC(=O)c3cccc(CNCCN)n3)n2)n1.
What is the InChIKey of trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is RQAVWMQNMVYZKX-SLQPCKNISA-N. The full InChI is InChI=1S/C38H52N16O7/c1-4-6-30(55)49-28-19-54(3)32(50-28)38(61)52-29-20-53(2)31(51-29)37(60)45-14-12-43-34(57)25-16-24(25)33(56)42-11-13-44-35(58)27(15-23-18-41-21-46-23)48-36(59)26-8-5-7-22(47-26)17-40-10-9-39/h5,7-8,18-21,24-25,27,40H,4,6,9-17,39H2,1-3H3,(H,41,46)(H,42,56)(H,43,57)(H,44,58)(H,45,60)(H,48,59)(H,49,55)(H,52,61)/t24-,25-,27+/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide?
trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 844.94 g/mol, XLogP of -1.93, 23 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 10033483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).