aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium

C27H38N7O7+ — CID 143537414

IUPACaminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\[NH+]=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(O)C(C)NC=O)c2C)c1
InChIInChI=1S/C27H37N7O7/c1-6-10-29-24(36)19-9-8-16(3)21(11-19)33-23(31-13-28)22-17(4)20(12-30-22)25(37)34(7-2)27(39)41-15-40-26(38)18(5)32-14-35/h8-9,11-14,18,26,30,38H,6-7,10,15H2,1-5H3,(H,29,36)(H,32,35)(H2,28,31,33)/p+1
InChIKeyHDJDWTVZQHXGEH-UHFFFAOYSA-O
MW572.64 g/mol
LogP-0.06
Rot. Bonds13

About aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium

aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium (PubChem CID 143537414) has the molecular formula C27H38N7O7+ and a molecular weight of 572.64 g/mol. Its IUPAC name is aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium.

Molecular Properties

Compound Nameaminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium
PubChem CID143537414
Molecular FormulaC27H38N7O7+
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Nameaminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\[NH+]=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(O)C(C)NC=O)c2C)c1
InChIInChI=1S/C27H37N7O7/c1-6-10-29-24(36)19-9-8-16(3)21(11-19)33-23(31-13-28)22-17(4)20(12-30-22)25(37)34(7-2)27(39)41-15-40-26(38)18(5)32-14-35/h8-9,11-14,18,26,30,38H,6-7,10,15H2,1-5H3,(H,29,36)(H,32,35)(H2,28,31,33)/p+1
InChIKeyHDJDWTVZQHXGEH-UHFFFAOYSA-O
XLogP-0.06
TPSA202.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
CID 136606938
(E)-4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 143537535
(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606985
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 143537390
[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 143537269
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 136606879
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
CID 143537321
[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606840
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
CID 143537238

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium?
The IUPAC name of aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium (CID 143537414) is aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium.
What is the SMILES notation for aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium?
The canonical SMILES for aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium is CCCNC(=O)c1ccc(C)c(/N=C(\[NH+]=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(O)C(C)NC=O)c2C)c1.
What is the InChIKey of aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium?
The InChIKey is HDJDWTVZQHXGEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N7O7/c1-6-10-29-24(36)19-9-8-16(3)21(11-19)33-23(31-13-28)22-17(4)20(12-30-22)25(37)34(7-2)27(39)41-15-40-26(38)18(5)32-14-35/h8-9,11-14,18,26,30,38H,6-7,10,15H2,1-5H3,(H,29,36)(H,32,35)(H2,28,31,33)/p+1.
What are the key properties of aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium?
aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium has a molecular weight of 572.64 g/mol, XLogP of -0.06, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium is sourced from PubChem (CID 143537414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).