[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium

C30H31Cl2N8O3+ — CID 163673445

IUPAC[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium
SMILESCN/C(=C\CC(C)=[NH2+])NC(=O)[C@H](C)NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H30Cl2N8O3/c1-17(34)5-10-25(35-4)38-26(41)18(2)37-27(42)24-16-36-29-39(23-12-21(31)11-22(32)13-23)28(43)30(3,40(24)29)14-19-6-8-20(15-33)9-7-19/h6-13,16,18,34-35H,5,14H2,1-4H3,(H,37,42)(H,38,41)/p+1/b25-10+,34-17?/t18-,30+/m0/s1
InChIKeyJEOJNEQLISWHIB-MOXVRQOFSA-O
MW622.54 g/mol
LogP2.60
Rot. Bonds10

About [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium

[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium (PubChem CID 163673445) has the molecular formula C30H31Cl2N8O3+ and a molecular weight of 622.54 g/mol. Its IUPAC name is [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium
PubChem CID163673445
Molecular FormulaC30H31Cl2N8O3+
Molecular Weight622.54 g/mol
Exact Mass621.19
IUPAC Name[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium
SMILESCN/C(=C\CC(C)=[NH2+])NC(=O)[C@H](C)NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H30Cl2N8O3/c1-17(34)5-10-25(35-4)38-26(41)18(2)37-27(42)24-16-36-29-39(23-12-21(31)11-22(32)13-23)28(43)30(3,40(24)29)14-19-6-8-20(15-33)9-7-19/h6-13,16,18,34-35H,5,14H2,1-4H3,(H,37,42)(H,38,41)/p+1/b25-10+,34-17?/t18-,30+/m0/s1
InChIKeyJEOJNEQLISWHIB-MOXVRQOFSA-O
XLogP2.60
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.54
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium?
The IUPAC name of [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium (CID 163673445) is [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium.
What is the SMILES notation for [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium?
The canonical SMILES for [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium is CN/C(=C\CC(C)=[NH2+])NC(=O)[C@H](C)NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium?
The InChIKey is JEOJNEQLISWHIB-MOXVRQOFSA-O. The full InChI is InChI=1S/C30H30Cl2N8O3/c1-17(34)5-10-25(35-4)38-26(41)18(2)37-27(42)24-16-36-29-39(23-12-21(31)11-22(32)13-23)28(43)30(3,40(24)29)14-19-6-8-20(15-33)9-7-19/h6-13,16,18,34-35H,5,14H2,1-4H3,(H,37,42)(H,38,41)/p+1/b25-10+,34-17?/t18-,30+/m0/s1.
What are the key properties of [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium?
[(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium has a molecular weight of 622.54 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[[(2S)-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoyl]amino]-5-(methylamino)pent-4-en-2-ylidene]azanium is sourced from PubChem (CID 163673445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).