[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium

C30H43N8O2+ — CID 145111670

IUPAC[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium
SMILESCN(C)C[C@@H](NC(=O)N1CC(/C(N)=[NH+]/C2CCCN(C(=O)c3ccc(N)cc3)C2)=C(N)C1(C)C)c1ccccc1
InChIInChI=1S/C30H42N8O2/c1-30(2)26(32)24(18-38(30)29(40)35-25(19-36(3)4)20-9-6-5-7-10-20)27(33)34-23-11-8-16-37(17-23)28(39)21-12-14-22(31)15-13-21/h5-7,9-10,12-15,23,25H,8,11,16-19,31-32H2,1-4H3,(H2,33,34)(H,35,40)/p+1/t23?,25-/m1/s1
InChIKeyACQGCGGDUZVHAM-XSWBTSGESA-O
MW547.73 g/mol
LogP0.63
Rot. Bonds7

About [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium

[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium (PubChem CID 145111670) has the molecular formula C30H43N8O2+ and a molecular weight of 547.73 g/mol. Its IUPAC name is [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Name[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium
PubChem CID145111670
Molecular FormulaC30H43N8O2+
Molecular Weight547.73 g/mol
Exact Mass547.35
IUPAC Name[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium
SMILESCN(C)C[C@@H](NC(=O)N1CC(/C(N)=[NH+]/C2CCCN(C(=O)c3ccc(N)cc3)C2)=C(N)C1(C)C)c1ccccc1
InChIInChI=1S/C30H42N8O2/c1-30(2)26(32)24(18-38(30)29(40)35-25(19-36(3)4)20-9-6-5-7-10-20)27(33)34-23-11-8-16-37(17-23)28(39)21-12-14-22(31)15-13-21/h5-7,9-10,12-15,23,25H,8,11,16-19,31-32H2,1-4H3,(H2,33,34)(H,35,40)/p+1/t23?,25-/m1/s1
InChIKeyACQGCGGDUZVHAM-XSWBTSGESA-O
XLogP0.63
TPSA147.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 121438526
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 121443974
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474188
3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide
CID 145111615
4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide
CID 121443993
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide
CID 97023611
2-(4-aminophenyl)-N-[2-(dimethylamino)-1-phenylethyl]acetamide;dihydrochloride
CID 119836132
N-(2-amino-2-oxo-1-phenylethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 51315265

Frequently Asked Questions

What is the IUPAC name of [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium?
The IUPAC name of [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium (CID 145111670) is [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium.
What is the SMILES notation for [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium?
The canonical SMILES for [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium is CN(C)C[C@@H](NC(=O)N1CC(/C(N)=[NH+]/C2CCCN(C(=O)c3ccc(N)cc3)C2)=C(N)C1(C)C)c1ccccc1.
What is the InChIKey of [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium?
The InChIKey is ACQGCGGDUZVHAM-XSWBTSGESA-O. The full InChI is InChI=1S/C30H42N8O2/c1-30(2)26(32)24(18-38(30)29(40)35-25(19-36(3)4)20-9-6-5-7-10-20)27(33)34-23-11-8-16-37(17-23)28(39)21-12-14-22(31)15-13-21/h5-7,9-10,12-15,23,25H,8,11,16-19,31-32H2,1-4H3,(H2,33,34)(H,35,40)/p+1/t23?,25-/m1/s1.
What are the key properties of [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium?
[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium has a molecular weight of 547.73 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium is sourced from PubChem (CID 145111670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).