(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C23H22Cl2FN3O6 — CID 91077146

IUPAC(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)Nc1c(Cl)c(Cl)cc2c1[nH]c1ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22Cl2FN3O6/c1-10(2)21(22(33)28-15(8-17(31)32)16(30)9-26)35-23(34)29-20-18(25)13(24)7-12-11-5-3-4-6-14(11)27-19(12)20/h3-7,10,15,21,27H,8-9H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/t15-,21-/m0/s1
InChIKeyIJKNVZZSDSGXQZ-BTYIYWSLSA-N
MW526.35 g/mol
LogP4.70
Rot. Bonds9

About (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 91077146) has the molecular formula C23H22Cl2FN3O6 and a molecular weight of 526.35 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID91077146
Molecular FormulaC23H22Cl2FN3O6
Molecular Weight526.35 g/mol
Exact Mass525.09
IUPAC Name(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)Nc1c(Cl)c(Cl)cc2c1[nH]c1ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22Cl2FN3O6/c1-10(2)21(22(33)28-15(8-17(31)32)16(30)9-26)35-23(34)29-20-18(25)13(24)7-12-11-5-3-4-6-14(11)27-19(12)20/h3-7,10,15,21,27H,8-9H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/t15-,21-/m0/s1
InChIKeyIJKNVZZSDSGXQZ-BTYIYWSLSA-N
XLogP4.70
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 20620041
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
CID 123571788
3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 20620047
3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58665782
3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10301071
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 88920717
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
CID 20620022
3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10116368
(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90983656
[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
CID 58665784
3-[[(2S)-4-carbazol-9-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid;praseodymium
CID 59067088

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 91077146) is (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](OC(=O)Nc1c(Cl)c(Cl)cc2c1[nH]c1ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)CF.
What is the InChIKey of (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is IJKNVZZSDSGXQZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O6/c1-10(2)21(22(33)28-15(8-17(31)32)16(30)9-26)35-23(34)29-20-18(25)13(24)7-12-11-5-3-4-6-14(11)27-19(12)20/h3-7,10,15,21,27H,8-9H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/t15-,21-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 526.35 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 91077146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).