[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate

C30H34N5O10P — CID 136606840

IUPAC[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILESCCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NC3CC3)ccc2C)c1C
InChIInChI=1S/C30H34N5O10P/c1-4-13-35(30(39)44-16-43-29(38)19-7-11-22(12-8-19)45-46(40,41)42)28(37)23-15-32-25(18(23)3)26(31)34-24-14-20(6-5-17(24)2)27(36)33-21-9-10-21/h5-8,11-12,14-15,21,32H,4,9-10,13,16H2,1-3H3,(H2,31,34)(H,33,36)(H2,40,41,42)
InChIKeyIDTSUXHEVBVCBQ-UHFFFAOYSA-N
MW655.60 g/mol
LogP3.84
Rot. Bonds12

About [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate

[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate (PubChem CID 136606840) has the molecular formula C30H34N5O10P and a molecular weight of 655.60 g/mol. Its IUPAC name is [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate.

Molecular Properties

Compound Name[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
PubChem CID136606840
Molecular FormulaC30H34N5O10P
Molecular Weight655.60 g/mol
Exact Mass655.20
IUPAC Name[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILESCCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NC3CC3)ccc2C)c1C
InChIInChI=1S/C30H34N5O10P/c1-4-13-35(30(39)44-16-43-29(38)19-7-11-22(12-8-19)45-46(40,41)42)28(37)23-15-32-25(18(23)3)26(31)34-24-14-20(6-5-17(24)2)27(36)33-21-9-10-21/h5-8,11-12,14-15,21,32H,4,9-10,13,16H2,1-3H3,(H2,31,34)(H,33,36)(H2,40,41,42)
InChIKeyIDTSUXHEVBVCBQ-UHFFFAOYSA-N
XLogP3.84
TPSA222.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.60
LogP ≤ 53.84
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'}, {'alert_name': 'phosphor', '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
phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate
CID 136606989
[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 136606879
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
CID 136606938
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
(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-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
CID 143537445
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
[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89331847
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 89331999
4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 143537269

Frequently Asked Questions

What is the IUPAC name of [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The IUPAC name of [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate (CID 136606840) is [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate.
What is the SMILES notation for [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The canonical SMILES for [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate is CCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NC3CC3)ccc2C)c1C.
What is the InChIKey of [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The InChIKey is IDTSUXHEVBVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N5O10P/c1-4-13-35(30(39)44-16-43-29(38)19-7-11-22(12-8-19)45-46(40,41)42)28(37)23-15-32-25(18(23)3)26(31)34-24-14-20(6-5-17(24)2)27(36)33-21-9-10-21/h5-8,11-12,14-15,21,32H,4,9-10,13,16H2,1-3H3,(H2,31,34)(H,33,36)(H2,40,41,42).
What are the key properties of [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate has a molecular weight of 655.60 g/mol, XLogP of 3.84, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate is sourced from PubChem (CID 136606840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).