[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C32H48N6O7 — CID 174342369

IUPAC[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILES[H]/N=C/N=C(\NC(=O)C(CC)CC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C32H48N6O7/c1-5-21(6-2)30(41)38-29(36-18-34)22-13-14-24(37-22)32(17-33)28(40)27(44-31(42)26(35)19(3)4)23(45-32)16-43-25(39)15-20-11-9-7-8-10-12-20/h13-14,18-21,23,26-28,37,40H,5-12,15-16,35H2,1-4H3,(H2,34,36,38,41)/t23-,26+,27-,28-,32+/m1/s1
InChIKeyRTPADAPHRUOEMI-OBIMCXPBSA-N
MW628.77 g/mol
LogP3.20
Rot. Bonds13

About [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 174342369) has the molecular formula C32H48N6O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID174342369
Molecular FormulaC32H48N6O7
Molecular Weight628.77 g/mol
Exact Mass628.36
IUPAC Name[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILES[H]/N=C/N=C(\NC(=O)C(CC)CC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C32H48N6O7/c1-5-21(6-2)30(41)38-29(36-18-34)22-13-14-24(37-22)32(17-33)28(40)27(44-31(42)26(35)19(3)4)23(45-32)16-43-25(39)15-20-11-9-7-8-10-12-20/h13-14,18-21,23,26-28,37,40H,5-12,15-16,35H2,1-4H3,(H2,34,36,38,41)/t23-,26+,27-,28-,32+/m1/s1
InChIKeyRTPADAPHRUOEMI-OBIMCXPBSA-N
XLogP3.20
TPSA212.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 174342369) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is [H]/N=C/N=C(\NC(=O)C(CC)CC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is RTPADAPHRUOEMI-OBIMCXPBSA-N. The full InChI is InChI=1S/C32H48N6O7/c1-5-21(6-2)30(41)38-29(36-18-34)22-13-14-24(37-22)32(17-33)28(40)27(44-31(42)26(35)19(3)4)23(45-32)16-43-25(39)15-20-11-9-7-8-10-12-20/h13-14,18-21,23,26-28,37,40H,5-12,15-16,35H2,1-4H3,(H2,34,36,38,41)/t23-,26+,27-,28-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 628.77 g/mol, XLogP of 3.20, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 174342369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).