[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate

C27H38N6O7 — CID 143537442

IUPAC[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)O)C(=O)c1c[nH]c(/C(=N\C(C)N)Nc2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C27H38N6O7/c1-7-11-33(27(38)40-14-39-26(37)17(5)34)25(36)20-13-30-22(16(20)4)23(31-18(6)28)32-21-12-19(10-9-15(21)3)24(35)29-8-2/h9-10,12-13,17-18,30,34H,7-8,11,14,28H2,1-6H3,(H,29,35)(H,31,32)
InChIKeyPCLNOVPNTVDMQZ-UHFFFAOYSA-N
MW558.64 g/mol
LogP2.41
Rot. Bonds11

About [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate

[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate (PubChem CID 143537442) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
PubChem CID143537442
Molecular FormulaC27H38N6O7
Molecular Weight558.64 g/mol
Exact Mass558.28
IUPAC Name[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)O)C(=O)c1c[nH]c(/C(=N\C(C)N)Nc2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C27H38N6O7/c1-7-11-33(27(38)40-14-39-26(37)17(5)34)25(36)20-13-30-22(16(20)4)23(31-18(6)28)32-21-12-19(10-9-15(21)3)24(35)29-8-2/h9-10,12-13,17-18,30,34H,7-8,11,14,28H2,1-6H3,(H,29,35)(H,31,32)
InChIKeyPCLNOVPNTVDMQZ-UHFFFAOYSA-N
XLogP2.41
TPSA188.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
[[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]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 89331999
(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'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
(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
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 143537390
[[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
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
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
CID 136606938

Frequently Asked Questions

What is the IUPAC name of [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate?
The IUPAC name of [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate (CID 143537442) is [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate.
What is the SMILES notation for [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate?
The canonical SMILES for [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate is CCCN(C(=O)OCOC(=O)C(C)O)C(=O)c1c[nH]c(/C(=N\C(C)N)Nc2cc(C(=O)NCC)ccc2C)c1C.
What is the InChIKey of [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate?
The InChIKey is PCLNOVPNTVDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7/c1-7-11-33(27(38)40-14-39-26(37)17(5)34)25(36)20-13-30-22(16(20)4)23(31-18(6)28)32-21-12-19(10-9-15(21)3)24(35)29-8-2/h9-10,12-13,17-18,30,34H,7-8,11,14,28H2,1-6H3,(H,29,35)(H,31,32).
What are the key properties of [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate?
[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate has a molecular weight of 558.64 g/mol, XLogP of 2.41, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate is sourced from PubChem (CID 143537442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).