5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C31H40ClFN2O9S — CID 59954114

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59954114) has the molecular formula C31H40ClFN2O9S and a molecular weight of 671.18 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 59954114
• Molecular Formula: C31H40ClFN2O9S
• Molecular Weight: 671.18 g/mol
• Exact Mass: 670.21
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: COC(=O)COC1=CCC(OC(C)C)C(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)=C1
• InChI: InChI=1S/C31H40ClFN2O9S/c1-17(2)30(35-27(37)12-19-11-20(43-14-29(40)42-5)9-10-26(19)44-18(3)4)31(41)34-24(13-28(38)39)25(36)16-45-15-21-22(32)7-6-8-23(21)33/h6-9,11,17-18,24,26,30H,10,12-16H2,1-5H3,(H,34,41)(H,35,37)(H,38,39)/t24?,26?,30-/m0/s1
• InChIKey: BCHIUWFSBRNZOS-NEDUEJAKSA-N
• XLogP: 3.97
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.18
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59954114) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COC(=O)COC1=CCC(OC(C)C)C(CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)=C1.

What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is BCHIUWFSBRNZOS-NEDUEJAKSA-N. The full InChI is InChI=1S/C31H40ClFN2O9S/c1-17(2)30(35-27(37)12-19-11-20(43-14-29(40)42-5)9-10-26(19)44-18(3)4)31(41)34-24(13-28(38)39)25(36)16-45-15-21-22(32)7-6-8-23(21)33/h6-9,11,17-18,24,26,30H,10,12-16H2,1-5H3,(H,34,41)(H,35,37)(H,38,39)/t24?,26?,30-/m0/s1.

What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 671.18 g/mol, XLogP of 3.97, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).