[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide

C32H36N6O10P- — CID 143537445

IUPAC[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
SMILESCCCNC(=O)c1c[nH]c(/C(=N\C=[N-])N(C(=O)OCOC(=O)Cc2ccc(OP(=O)(O)O)cc2)c2cc(C(=O)NC3CC3)ccc2C)c1C
InChIInChI=1S/C32H36N6O10P/c1-4-13-34-31(41)25-16-35-28(20(25)3)29(36-17-33)38(26-15-22(8-5-19(26)2)30(40)37-23-9-10-23)32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45/h5-8,11-12,15-17,23,35H,4,9-10,13-14,18H2,1-3H3,(H,34,41)(H,37,40)(H2,43,44,45)/q-1/b36-29+
InChIKeyFMNKLHVBDDNWJB-ZONNCAFXSA-N
MW695.65 g/mol
LogP3.87
Rot. Bonds14

About [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide

[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide (PubChem CID 143537445) has the molecular formula C32H36N6O10P- and a molecular weight of 695.65 g/mol. Its IUPAC name is [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide.

Molecular Properties

Compound Name[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
PubChem CID143537445
Molecular FormulaC32H36N6O10P-
Molecular Weight695.65 g/mol
Exact Mass695.22
IUPAC Name[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
SMILESCCCNC(=O)c1c[nH]c(/C(=N\C=[N-])N(C(=O)OCOC(=O)Cc2ccc(OP(=O)(O)O)cc2)c2cc(C(=O)NC3CC3)ccc2C)c1C
InChIInChI=1S/C32H36N6O10P/c1-4-13-34-31(41)25-16-35-28(20(25)3)29(36-17-33)38(26-15-22(8-5-19(26)2)30(40)37-23-9-10-23)32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45/h5-8,11-12,15-17,23,35H,4,9-10,13-14,18H2,1-3H3,(H,34,41)(H,37,40)(H2,43,44,45)/q-1/b36-29+
InChIKeyFMNKLHVBDDNWJB-ZONNCAFXSA-N
XLogP3.87
TPSA231.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.65
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide?
The IUPAC name of [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide (CID 143537445) is [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide.
What is the SMILES notation for [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide?
The canonical SMILES for [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide is CCCNC(=O)c1c[nH]c(/C(=N\C=[N-])N(C(=O)OCOC(=O)Cc2ccc(OP(=O)(O)O)cc2)c2cc(C(=O)NC3CC3)ccc2C)c1C.
What is the InChIKey of [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide?
The InChIKey is FMNKLHVBDDNWJB-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H36N6O10P/c1-4-13-34-31(41)25-16-35-28(20(25)3)29(36-17-33)38(26-15-22(8-5-19(26)2)30(40)37-23-9-10-23)32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45/h5-8,11-12,15-17,23,35H,4,9-10,13-14,18H2,1-3H3,(H,34,41)(H,37,40)(H2,43,44,45)/q-1/b36-29+.
What are the key properties of [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide?
[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide has a molecular weight of 695.65 g/mol, XLogP of 3.87, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide is sourced from PubChem (CID 143537445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).