4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide

C32H40N4O6S — CID 144626041

IUPAC4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)N(N)C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIInChI=1S/C32H40N4O6S/c1-2-3-17-34-31(39)23-13-15-27(16-14-23)43(41,42)36(33)21-26(37)19-25(18-22-9-5-4-6-10-22)32(40)35-30-28-12-8-7-11-24(28)20-29(30)38/h4-16,25-26,29-30,37-38H,2-3,17-21,33H2,1H3,(H,34,39)(H,35,40)/t25-,26+,29-,30+/m1/s1
InChIKeyNKMUPSFRQVFFBM-ZIMFAVFZSA-N
MW608.76 g/mol
LogP2.47
Rot. Bonds14

About 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide

4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide (PubChem CID 144626041) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide
PubChem CID144626041
Molecular FormulaC32H40N4O6S
Molecular Weight608.76 g/mol
Exact Mass608.27
IUPAC Name4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)N(N)C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIInChI=1S/C32H40N4O6S/c1-2-3-17-34-31(39)23-13-15-27(16-14-23)43(41,42)36(33)21-26(37)19-25(18-22-9-5-4-6-10-22)32(40)35-30-28-12-8-7-11-24(28)20-29(30)38/h4-16,25-26,29-30,37-38H,2-3,17-21,33H2,1H3,(H,34,39)(H,35,40)/t25-,26+,29-,30+/m1/s1
InChIKeyNKMUPSFRQVFFBM-ZIMFAVFZSA-N
XLogP2.47
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide?
The IUPAC name of 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide (CID 144626041) is 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide.
What is the SMILES notation for 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide?
The canonical SMILES for 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(S(=O)(=O)N(N)C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1.
What is the InChIKey of 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide?
The InChIKey is NKMUPSFRQVFFBM-ZIMFAVFZSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-2-3-17-34-31(39)23-13-15-27(16-14-23)43(41,42)36(33)21-26(37)19-25(18-22-9-5-4-6-10-22)32(40)35-30-28-12-8-7-11-24(28)20-29(30)38/h4-16,25-26,29-30,37-38H,2-3,17-21,33H2,1H3,(H,34,39)(H,35,40)/t25-,26+,29-,30+/m1/s1.
What are the key properties of 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide?
4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide has a molecular weight of 608.76 g/mol, XLogP of 2.47, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]-N-butylbenzamide is sourced from PubChem (CID 144626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).