5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid

C30H39ClFN3O6 — CID 138805932

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)c(Cl)c3c2)CC1
InChIInChI=1S/C30H39ClFN3O6/c1-40-20-9-6-16(7-10-20)21-12-13-35(29(37)18-4-2-17(3-5-18)23(33)15-32)26(21)28(36)34-19-8-11-24-22(14-19)25(31)27(41-24)30(38)39/h8,11,14,16-18,20-21,23,26H,2-7,9-10,12-13,15,33H2,1H3,(H,34,36)(H,38,39)/t16?,17?,18?,20?,21-,23+,26-/m0/s1
InChIKeyLFHMQEHQWXCRSN-LPKCJEQVSA-N
MW592.11 g/mol
LogP5.25
Rot. Bonds8

About 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid (PubChem CID 138805932) has the molecular formula C30H39ClFN3O6 and a molecular weight of 592.11 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid
PubChem CID138805932
Molecular FormulaC30H39ClFN3O6
Molecular Weight592.11 g/mol
Exact Mass591.25
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)c(Cl)c3c2)CC1
InChIInChI=1S/C30H39ClFN3O6/c1-40-20-9-6-16(7-10-20)21-12-13-35(29(37)18-4-2-17(3-5-18)23(33)15-32)26(21)28(36)34-19-8-11-24-22(14-19)25(31)27(41-24)30(38)39/h8,11,14,16-18,20-21,23,26H,2-7,9-10,12-13,15,33H2,1H3,(H,34,36)(H,38,39)/t16?,17?,18?,20?,21-,23+,26-/m0/s1
InChIKeyLFHMQEHQWXCRSN-LPKCJEQVSA-N
XLogP5.25
TPSA135.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.11
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid (CID 138805932) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)c(Cl)c3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid?
The InChIKey is LFHMQEHQWXCRSN-LPKCJEQVSA-N. The full InChI is InChI=1S/C30H39ClFN3O6/c1-40-20-9-6-16(7-10-20)21-12-13-35(29(37)18-4-2-17(3-5-18)23(33)15-32)26(21)28(36)34-19-8-11-24-22(14-19)25(31)27(41-24)30(38)39/h8,11,14,16-18,20-21,23,26H,2-7,9-10,12-13,15,33H2,1H3,(H,34,36)(H,38,39)/t16?,17?,18?,20?,21-,23+,26-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid has a molecular weight of 592.11 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-3-chloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 138805932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).