(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

C27H44N4O8S2 — CID 11599767

IUPAC(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIInChI=1S/C27H44N4O8S2/c1-18(2)14-20(12-13-40(7,36)37)29-26(35)23(16-32)30-25(34)22(15-24(33)28-17-27(4,5)6)31-41(38,39)21-10-8-19(3)9-11-21/h8-13,18,20,22-23,31-32H,14-17H2,1-7H3,(H,28,33)(H,29,35)(H,30,34)/b13-12+/t20-,22+,23+/m1/s1
InChIKeyVAFIHVCGJLLHBQ-QIUANZKBSA-N
MW616.80 g/mol
LogP0.76
Rot. Bonds15

About (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 11599767) has the molecular formula C27H44N4O8S2 and a molecular weight of 616.80 g/mol. Its IUPAC name is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID11599767
Molecular FormulaC27H44N4O8S2
Molecular Weight616.80 g/mol
Exact Mass616.26
IUPAC Name(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIInChI=1S/C27H44N4O8S2/c1-18(2)14-20(12-13-40(7,36)37)29-26(35)23(16-32)30-25(34)22(15-24(33)28-17-27(4,5)6)31-41(38,39)21-10-8-19(3)9-11-21/h8-13,18,20,22-23,31-32H,14-17H2,1-7H3,(H,28,33)(H,29,35)(H,30,34)/b13-12+/t20-,22+,23+/m1/s1
InChIKeyVAFIHVCGJLLHBQ-QIUANZKBSA-N
XLogP0.76
TPSA187.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 11599767) is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1.
What is the InChIKey of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is VAFIHVCGJLLHBQ-QIUANZKBSA-N. The full InChI is InChI=1S/C27H44N4O8S2/c1-18(2)14-20(12-13-40(7,36)37)29-26(35)23(16-32)30-25(34)22(15-24(33)28-17-27(4,5)6)31-41(38,39)21-10-8-19(3)9-11-21/h8-13,18,20,22-23,31-32H,14-17H2,1-7H3,(H,28,33)(H,29,35)(H,30,34)/b13-12+/t20-,22+,23+/m1/s1.
What are the key properties of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 616.80 g/mol, XLogP of 0.76, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hydroxy-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 11599767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).