[(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid

C33H40Cl3N5O5 — CID 67464564

About [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid

[(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid (PubChem CID 67464564) has the molecular formula C33H40Cl3N5O5 and a molecular weight of 693.07 g/mol. Its IUPAC name is [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid
• PubChem CID: 67464564
• Molecular Formula: C33H40Cl3N5O5
• Molecular Weight: 693.07 g/mol
• Exact Mass: 691.21
• IUPAC Name: [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid
• SMILES: CCC(C)CN(C(N)=O)C(=O)C1(NC(=O)[C@H](C(C)CC)N(Cc2ccccc2Cl)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C33H40Cl3N5O5/c1-5-18(3)16-41(31(37)44)30(43)33(12-11-26-23(15-33)22-13-21(34)14-25(36)27(22)38-26)39-29(42)28(19(4)6-2)40(32(45)46)17-20-9-7-8-10-24(20)35/h7-10,13-14,18-19,28,38H,5-6,11-12,15-17H2,1-4H3,(H2,37,44)(H,39,42)(H,45,46)/t18?,19?,28-,33?/m0/s1
• InChIKey: WUNKJYDLSJPGLE-JWHQXDGFSA-N
• XLogP: 7.02
• TPSA: 148.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.07
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid?

The IUPAC name of [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid (CID 67464564) is [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid?

The canonical SMILES for [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid is CCC(C)CN(C(N)=O)C(=O)C1(NC(=O)[C@H](C(C)CC)N(Cc2ccccc2Cl)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.

What is the InChIKey of [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid?

The InChIKey is WUNKJYDLSJPGLE-JWHQXDGFSA-N. The full InChI is InChI=1S/C33H40Cl3N5O5/c1-5-18(3)16-41(31(37)44)30(43)33(12-11-26-23(15-33)22-13-21(34)14-25(36)27(22)38-26)39-29(42)28(19(4)6-2)40(32(45)46)17-20-9-7-8-10-24(20)35/h7-10,13-14,18-19,28,38H,5-6,11-12,15-17H2,1-4H3,(H2,37,44)(H,39,42)(H,45,46)/t18?,19?,28-,33?/m0/s1.

What are the key properties of [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid?

[(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid has a molecular weight of 693.07 g/mol, XLogP of 7.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid is sourced from PubChem (CID 67464564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).