(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid

C34H41ClN6O11S2 — CID 14632311

IUPAC(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CN(CC(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O)NS2(=O)=O
InChIInChI=1S/C34H41ClN6O11S2/c35-24-17-27-29(18-28(24)53(36,48)49)54(50,51)40-30(39-27)19-41(20-31(42)43)32(44)25(38-26(33(45)46)15-14-22-9-3-1-4-10-22)13-7-8-16-37-34(47)52-21-23-11-5-2-6-12-23/h1-6,9-12,17-18,25-26,30,38-40H,7-8,13-16,19-21H2,(H,37,47)(H,42,43)(H,45,46)(H2,36,48,49)/t25-,26-,30?/m0/s1
InChIKeyXKRBKYUDGSBAJL-VSIHYXFCSA-N
MW809.32 g/mol
LogP2.07
Rot. Bonds19

About (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 14632311) has the molecular formula C34H41ClN6O11S2 and a molecular weight of 809.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID14632311
Molecular FormulaC34H41ClN6O11S2
Molecular Weight809.32 g/mol
Exact Mass808.20
IUPAC Name(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CN(CC(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O)NS2(=O)=O
InChIInChI=1S/C34H41ClN6O11S2/c35-24-17-27-29(18-28(24)53(36,48)49)54(50,51)40-30(39-27)19-41(20-31(42)43)32(44)25(38-26(33(45)46)15-14-22-9-3-1-4-10-22)13-7-8-16-37-34(47)52-21-23-11-5-2-6-12-23/h1-6,9-12,17-18,25-26,30,38-40H,7-8,13-16,19-21H2,(H,37,47)(H,42,43)(H,45,46)(H2,36,48,49)/t25-,26-,30?/m0/s1
InChIKeyXKRBKYUDGSBAJL-VSIHYXFCSA-N
XLogP2.07
TPSA263.63 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.32
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid (CID 14632311) is (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid is NS(=O)(=O)c1cc2c(cc1Cl)NC(CN(CC(=O)O)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O)NS2(=O)=O.
What is the InChIKey of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is XKRBKYUDGSBAJL-VSIHYXFCSA-N. The full InChI is InChI=1S/C34H41ClN6O11S2/c35-24-17-27-29(18-28(24)53(36,48)49)54(50,51)40-30(39-27)19-41(20-31(42)43)32(44)25(38-26(33(45)46)15-14-22-9-3-1-4-10-22)13-7-8-16-37-34(47)52-21-23-11-5-2-6-12-23/h1-6,9-12,17-18,25-26,30,38-40H,7-8,13-16,19-21H2,(H,37,47)(H,42,43)(H,45,46)(H2,36,48,49)/t25-,26-,30?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 809.32 g/mol, XLogP of 2.07, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 14632311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).