ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate

C38H49N5O7 — CID 123561567

IUPACethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2ccc3c(c2)ncn3-c2ccccc2)CC1C(N)=O
InChIInChI=1S/C38H49N5O7/c1-5-48-36(46)29-20-25(29)14-10-7-6-8-13-17-30(41-37(47)50-38(2,3)4)35(45)42-23-28(22-33(42)34(39)44)49-27-18-19-32-31(21-27)40-24-43(32)26-15-11-9-12-16-26/h9-12,14-16,18-19,21,24-25,28-30,33H,5-8,13,17,20,22-23H2,1-4H3,(H2,39,44)(H,41,47)
InChIKeyBQCUMPMSEDTWPT-UHFFFAOYSA-N
MW687.84 g/mol
LogP5.46
Rot. Bonds15

About ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate

ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate (PubChem CID 123561567) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
PubChem CID123561567
Molecular FormulaC38H49N5O7
Molecular Weight687.84 g/mol
Exact Mass687.36
IUPAC Nameethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2ccc3c(c2)ncn3-c2ccccc2)CC1C(N)=O
InChIInChI=1S/C38H49N5O7/c1-5-48-36(46)29-20-25(29)14-10-7-6-8-13-17-30(41-37(47)50-38(2,3)4)35(45)42-23-28(22-33(42)34(39)44)49-27-18-19-32-31(21-27)40-24-43(32)26-15-11-9-12-16-26/h9-12,14-16,18-19,21,24-25,28-30,33H,5-8,13,17,20,22-23H2,1-4H3,(H2,39,44)(H,41,47)
InChIKeyBQCUMPMSEDTWPT-UHFFFAOYSA-N
XLogP5.46
TPSA155.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate (CID 123561567) is ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2ccc3c(c2)ncn3-c2ccccc2)CC1C(N)=O.
What is the InChIKey of ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is BQCUMPMSEDTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O7/c1-5-48-36(46)29-20-25(29)14-10-7-6-8-13-17-30(41-37(47)50-38(2,3)4)35(45)42-23-28(22-33(42)34(39)44)49-27-18-19-32-31(21-27)40-24-43(32)26-15-11-9-12-16-26/h9-12,14-16,18-19,21,24-25,28-30,33H,5-8,13,17,20,22-23H2,1-4H3,(H2,39,44)(H,41,47).
What are the key properties of ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate?
ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123561567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).