[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate

C33H40Cl2FN5O5 — CID 69276799

IUPAC[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(NC(=O)OC1(NC(=O)C(NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H40Cl2FN5O5/c1-5-17(3)27(30(37)43)40-32(45)46-33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(44)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)
InChIKeyWZXVBNFUHDVNQM-UHFFFAOYSA-N
MW676.62 g/mol
LogP5.31
Rot. Bonds12

About [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate

[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate (PubChem CID 69276799) has the molecular formula C33H40Cl2FN5O5 and a molecular weight of 676.62 g/mol. Its IUPAC name is [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Name[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate
PubChem CID69276799
Molecular FormulaC33H40Cl2FN5O5
Molecular Weight676.62 g/mol
Exact Mass675.24
IUPAC Name[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(NC(=O)OC1(NC(=O)C(NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H40Cl2FN5O5/c1-5-17(3)27(30(37)43)40-32(45)46-33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(44)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)
InChIKeyWZXVBNFUHDVNQM-UHFFFAOYSA-N
XLogP5.31
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate?
The IUPAC name of [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate (CID 69276799) is [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate?
The canonical SMILES for [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate is CCC(C)C(NC(=O)OC1(NC(=O)C(NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate?
The InChIKey is WZXVBNFUHDVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O5/c1-5-17(3)27(30(37)43)40-32(45)46-33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(44)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44).
What are the key properties of [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate?
[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate has a molecular weight of 676.62 g/mol, XLogP of 5.31, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 69276799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).