[(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

C33H40ClF2N5O4S — CID 87410326

About [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

[(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 87410326) has the molecular formula C33H40ClF2N5O4S and a molecular weight of 676.23 g/mol. Its IUPAC name is [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• PubChem CID: 87410326
• Molecular Formula: C33H40ClF2N5O4S
• Molecular Weight: 676.23 g/mol
• Exact Mass: 675.25
• IUPAC Name: [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• SMILES: CCCC(C(N)=S)N(C)C(=O)C1(NC(=O)[C@H](C(C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
• InChI: InChI=1S/C33H40ClF2N5O4S/c1-5-7-26(29(37)46)40(4)31(43)33(13-12-25-23(16-33)22-14-21(36)15-24(34)27(22)38-25)39-30(42)28(18(3)6-2)41(32(44)45)17-19-8-10-20(35)11-9-19/h8-11,14-15,18,26,28,38H,5-7,12-13,16-17H2,1-4H3,(H2,37,46)(H,39,42)(H,44,45)/t18?,26?,28-,33?/m0/s1
• InChIKey: ZHAFGIQBPMBJOA-OGBWBKPISA-N
• XLogP: 5.95
• TPSA: 131.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.23
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The IUPAC name of [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (CID 87410326) is [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The canonical SMILES for [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is CCCC(C(N)=S)N(C)C(=O)C1(NC(=O)[C@H](C(C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1.

What is the InChIKey of [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The InChIKey is ZHAFGIQBPMBJOA-OGBWBKPISA-N. The full InChI is InChI=1S/C33H40ClF2N5O4S/c1-5-7-26(29(37)46)40(4)31(43)33(13-12-25-23(16-33)22-14-21(36)15-24(34)27(22)38-25)39-30(42)28(18(3)6-2)41(32(44)45)17-19-8-10-20(35)11-9-19/h8-11,14-15,18,26,28,38H,5-7,12-13,16-17H2,1-4H3,(H2,37,46)(H,39,42)(H,44,45)/t18?,26?,28-,33?/m0/s1.

What are the key properties of [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

[(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 676.23 g/mol, XLogP of 5.95, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 87410326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).