benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C33H41ClFN5O4S — CID 73049298

About benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 73049298) has the molecular formula C33H41ClFN5O4S and a molecular weight of 658.24 g/mol. Its IUPAC name is benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 73049298
• Molecular Formula: C33H41ClFN5O4S
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.26
• IUPAC Name: benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1(C(=O)NC(C(N)=S)C(C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
• InChI: InChI=1S/C33H41ClFN5O4S/c1-5-18(3)26(29(36)45)38-31(42)33(13-12-25-23(16-33)22-14-21(35)15-24(34)28(22)37-25)40-30(41)27(19(4)6-2)39-32(43)44-17-20-10-8-7-9-11-20/h7-11,14-15,18-19,26-27,37H,5-6,12-13,16-17H2,1-4H3,(H2,36,45)(H,38,42)(H,39,43)(H,40,41)
• InChIKey: RMHTZMFKIIETRU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 138.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 73049298) is benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1(C(=O)NC(C(N)=S)C(C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1.

What is the InChIKey of benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RMHTZMFKIIETRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN5O4S/c1-5-18(3)26(29(36)45)38-31(42)33(13-12-25-23(16-33)22-14-21(35)15-24(34)28(22)37-25)40-30(41)27(19(4)6-2)39-32(43)44-17-20-10-8-7-9-11-20/h7-11,14-15,18-19,26-27,37H,5-6,12-13,16-17H2,1-4H3,(H2,36,45)(H,38,42)(H,39,43)(H,40,41).

What are the key properties of benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 658.24 g/mol, XLogP of 5.46, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 73049298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).