(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C27H41N3O6S2 — CID 90663560

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H41N3O6S2/c1-18(2)16-23(28-20(5)31)26(33)30-24(17-19(3)4)27(34)29-22(12-14-37-6)25(32)13-15-38(35,36)21-10-8-7-9-11-21/h7-11,13,15,18-19,22-24H,12,14,16-17H2,1-6H3,(H,28,31)(H,29,34)(H,30,33)/b15-13+/t22-,23-,24-/m0/s1
InChIKeyYRQKNNVTYYVPOP-CWLOZIPZSA-N
MW567.77 g/mol
LogP2.86
Rot. Bonds16

About (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 90663560) has the molecular formula C27H41N3O6S2 and a molecular weight of 567.77 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID90663560
Molecular FormulaC27H41N3O6S2
Molecular Weight567.77 g/mol
Exact Mass567.24
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H41N3O6S2/c1-18(2)16-23(28-20(5)31)26(33)30-24(17-19(3)4)27(34)29-22(12-14-37-6)25(32)13-15-38(35,36)21-10-8-7-9-11-21/h7-11,13,15,18-19,22-24H,12,14,16-17H2,1-6H3,(H,28,31)(H,29,34)(H,30,33)/b15-13+/t22-,23-,24-/m0/s1
InChIKeyYRQKNNVTYYVPOP-CWLOZIPZSA-N
XLogP2.86
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663560) is (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is YRQKNNVTYYVPOP-CWLOZIPZSA-N. The full InChI is InChI=1S/C27H41N3O6S2/c1-18(2)16-23(28-20(5)31)26(33)30-24(17-19(3)4)27(34)29-22(12-14-37-6)25(32)13-15-38(35,36)21-10-8-7-9-11-21/h7-11,13,15,18-19,22-24H,12,14,16-17H2,1-6H3,(H,28,31)(H,29,34)(H,30,33)/b15-13+/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 567.77 g/mol, XLogP of 2.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(E,3S)-6-(benzenesulfonyl)-1-methylsulfanyl-4-oxohex-5-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90663560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).