ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate

C31H49N7O2 — CID 11570292

IUPACethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate
SMILESCCCN(CCC)[C@@H](CCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)OCC
InChIInChI=1S/C31H49N7O2/c1-6-18-38(19-7-2)28(31(39)40-8-3)10-9-20-35(4)22-26-11-13-27(14-12-26)23-37(24-29-32-15-16-33-29)25-30-34-17-21-36(30)5/h11-17,21,28H,6-10,18-20,22-25H2,1-5H3,(H,32,33)/t28-/m0/s1
InChIKeyZUIDFRTYMTYLGJ-NDEPHWFRSA-N
MW551.78 g/mol
LogP4.61
Rot. Bonds19

About ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate

ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate (PubChem CID 11570292) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate
PubChem CID11570292
Molecular FormulaC31H49N7O2
Molecular Weight551.78 g/mol
Exact Mass551.39
IUPAC Nameethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate
SMILESCCCN(CCC)[C@@H](CCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)OCC
InChIInChI=1S/C31H49N7O2/c1-6-18-38(19-7-2)28(31(39)40-8-3)10-9-20-35(4)22-26-11-13-27(14-12-26)23-37(24-29-32-15-16-33-29)25-30-34-17-21-36(30)5/h11-17,21,28H,6-10,18-20,22-25H2,1-5H3,(H,32,33)/t28-/m0/s1
InChIKeyZUIDFRTYMTYLGJ-NDEPHWFRSA-N
XLogP4.61
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?
The IUPAC name of ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate (CID 11570292) is ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?
The canonical SMILES for ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate is CCCN(CCC)[C@@H](CCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?
The InChIKey is ZUIDFRTYMTYLGJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-6-18-38(19-7-2)28(31(39)40-8-3)10-9-20-35(4)22-26-11-13-27(14-12-26)23-37(24-29-32-15-16-33-29)25-30-34-17-21-36(30)5/h11-17,21,28H,6-10,18-20,22-25H2,1-5H3,(H,32,33)/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate?
ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate has a molecular weight of 551.78 g/mol, XLogP of 4.61, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(dipropylamino)-5-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoate is sourced from PubChem (CID 11570292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).