trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid

C43H58ClN5O9 — CID 129195169

About trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid (PubChem CID 129195169) has the molecular formula C43H58ClN5O9 and a molecular weight of 824.42 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid
• PubChem CID: 129195169
• Molecular Formula: C43H58ClN5O9
• Molecular Weight: 824.42 g/mol
• Exact Mass: 823.39
• IUPAC Name: trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid
• SMILES: NC(=O)[C@@H]1CC(Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@H](CCCCCCC[C@@H]1C[C@@H]1C(=O)O)NC(=O)OC1CC2CC2C1
• InChI: InChI=1S/C43H58ClN5O9/c44-38-36(56-17-14-48-12-15-55-16-13-48)11-10-31-37(23-34(25-8-9-25)46-39(31)38)57-30-22-35(40(45)50)49(24-30)41(51)33(47-43(54)58-29-19-27-18-28(27)20-29)7-5-3-1-2-4-6-26-21-32(26)42(52)53/h10-11,23,25-30,32-33,35H,1-9,12-22,24H2,(H2,45,50)(H,47,54)(H,52,53)/t26-,27?,28?,29?,30?,32+,33+,35+/m1/s1
• InChIKey: LZESFZBEHNDJIW-WDLYVAITSA-N
• XLogP: 5.65
• TPSA: 182.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid (CID 129195169) is trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid is NC(=O)[C@@H]1CC(Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@H](CCCCCCC[C@@H]1C[C@@H]1C(=O)O)NC(=O)OC1CC2CC2C1.

What is the InChIKey of trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid?

The InChIKey is LZESFZBEHNDJIW-WDLYVAITSA-N. The full InChI is InChI=1S/C43H58ClN5O9/c44-38-36(56-17-14-48-12-15-55-16-13-48)11-10-31-37(23-34(25-8-9-25)46-39(31)38)57-30-22-35(40(45)50)49(24-30)41(51)33(47-43(54)58-29-19-27-18-28(27)20-29)7-5-3-1-2-4-6-26-21-32(26)42(52)53/h10-11,23,25-30,32-33,35H,1-9,12-22,24H2,(H2,45,50)(H,47,54)(H,52,53)/t26-,27?,28?,29?,30?,32+,33+,35+/m1/s1.

What are the key properties of trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid?

trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid has a molecular weight of 824.42 g/mol, XLogP of 5.65, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129195169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).