[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate

C24H32N6O9 — CID 166530820

IUPAC[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
SMILESCC(=O)OCOC(=O)/N=C(\N=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C24H32N6O9/c1-14(31)37-13-38-22(35)30-21(28-12-26)15-5-6-17(29-15)24(11-25)20(34)19(33)16(39-24)10-36-18(32)9-23(27)7-3-2-4-8-23/h5-6,12,16,19-20,29,33-34H,2-4,7-10,13,27H2,1H3,(H2,26,28,30,35)/t16-,19-,20-,24+/m1/s1
InChIKeyYORHNXBZUBVXME-YBNJHJSASA-N
MW548.55 g/mol
LogP-0.16
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate

[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (PubChem CID 166530820) has the molecular formula C24H32N6O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
PubChem CID166530820
Molecular FormulaC24H32N6O9
Molecular Weight548.55 g/mol
Exact Mass548.22
IUPAC Name[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
SMILESCC(=O)OCOC(=O)/N=C(\N=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C24H32N6O9/c1-14(31)37-13-38-22(35)30-21(28-12-26)15-5-6-17(29-15)24(11-25)20(34)19(33)16(39-24)10-36-18(32)9-23(27)7-3-2-4-8-23/h5-6,12,16,19-20,29,33-34H,2-4,7-10,13,27H2,1H3,(H2,26,28,30,35)/t16-,19-,20-,24+/m1/s1
InChIKeyYORHNXBZUBVXME-YBNJHJSASA-N
XLogP-0.16
TPSA244.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (CID 166530820) is [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is CC(=O)OCOC(=O)/N=C(\N=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The InChIKey is YORHNXBZUBVXME-YBNJHJSASA-N. The full InChI is InChI=1S/C24H32N6O9/c1-14(31)37-13-38-22(35)30-21(28-12-26)15-5-6-17(29-15)24(11-25)20(34)19(33)16(39-24)10-36-18(32)9-23(27)7-3-2-4-8-23/h5-6,12,16,19-20,29,33-34H,2-4,7-10,13,27H2,1H3,(H2,26,28,30,35)/t16-,19-,20-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate has a molecular weight of 548.55 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is sourced from PubChem (CID 166530820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).