(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide

C27H41N3O4S — CID 58754338

IUPAC(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1)C(C)C
InChIInChI=1S/C27H41N3O4S/c1-5-28-27(34)25(32)22(17-20-14-12-19(4)13-15-20)29-26(33)24(18(2)3)30-23(31)11-7-6-9-21-10-8-16-35-21/h12-15,18,21-22,24H,5-11,16-17H2,1-4H3,(H,28,34)(H,29,33)(H,30,31)/t21?,22-,24-/m0/s1
InChIKeyKLBGJWFBHVGSDH-OVOHSDETSA-N
MW503.71 g/mol
LogP3.32
Rot. Bonds14

About (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide

(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide (PubChem CID 58754338) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide
PubChem CID58754338
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1)C(C)C
InChIInChI=1S/C27H41N3O4S/c1-5-28-27(34)25(32)22(17-20-14-12-19(4)13-15-20)29-26(33)24(18(2)3)30-23(31)11-7-6-9-21-10-8-16-35-21/h12-15,18,21-22,24H,5-11,16-17H2,1-4H3,(H,28,34)(H,29,33)(H,30,31)/t21?,22-,24-/m0/s1
InChIKeyKLBGJWFBHVGSDH-OVOHSDETSA-N
XLogP3.32
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide?
The IUPAC name of (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide (CID 58754338) is (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide is CCNC(=O)C(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide?
The InChIKey is KLBGJWFBHVGSDH-OVOHSDETSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-5-28-27(34)25(32)22(17-20-14-12-19(4)13-15-20)29-26(33)24(18(2)3)30-23(31)11-7-6-9-21-10-8-16-35-21/h12-15,18,21-22,24H,5-11,16-17H2,1-4H3,(H,28,34)(H,29,33)(H,30,31)/t21?,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide?
(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide has a molecular weight of 503.71 g/mol, XLogP of 3.32, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide is sourced from PubChem (CID 58754338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).