(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C33H42ClF2N5O2S — CID 11643162

About (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11643162) has the molecular formula C33H42ClF2N5O2S and a molecular weight of 646.25 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 11643162
• Molecular Formula: C33H42ClF2N5O2S
• Molecular Weight: 646.25 g/mol
• Exact Mass: 645.27
• IUPAC Name: (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• SMILES: CCC(C)[C@H](NCCc1ccc(F)cc1)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
• InChI: InChI=1S/C33H42ClF2N5O2S/c1-5-18(3)27(30(37)44)40-32(43)33(13-11-26-24(17-33)23-15-22(36)16-25(34)29(23)39-26)41-31(42)28(19(4)6-2)38-14-12-20-7-9-21(35)10-8-20/h7-10,15-16,18-19,27-28,38-39H,5-6,11-14,17H2,1-4H3,(H2,37,44)(H,40,43)(H,41,42)/t18-,19?,27?,28-,33+/m0/s1
• InChIKey: VERXIMAQRSXXJA-RVRSQYOISA-N
• XLogP: 5.51
• TPSA: 112.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
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 (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11643162) is (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

What is the SMILES notation for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The canonical SMILES for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NCCc1ccc(F)cc1)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1.

What is the InChIKey of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is VERXIMAQRSXXJA-RVRSQYOISA-N. The full InChI is InChI=1S/C33H42ClF2N5O2S/c1-5-18(3)27(30(37)44)40-32(43)33(13-11-26-24(17-33)23-15-22(36)16-25(34)29(23)39-26)41-31(42)28(19(4)6-2)38-14-12-20-7-9-21(35)10-8-20/h7-10,15-16,18-19,27-28,38-39H,5-6,11-14,17H2,1-4H3,(H2,37,44)(H,40,43)(H,41,42)/t18-,19?,27?,28-,33+/m0/s1.

What are the key properties of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 646.25 g/mol, XLogP of 5.51, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11643162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).