(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide

C17H26N4O4S — CID 45485315

IUPAC(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(NC(=S)NCC(=O)N[C@@H](CC(C)C)C(N)=O)c1
InChIInChI=1S/C17H26N4O4S/c1-10(2)7-13(16(18)23)20-15(22)9-19-17(26)21-12-8-11(24-3)5-6-14(12)25-4/h5-6,8,10,13H,7,9H2,1-4H3,(H2,18,23)(H,20,22)(H2,19,21,26)/t13-/m0/s1
InChIKeyYVEPLOUEAYYEIP-ZDUSSCGKSA-N
MW382.49 g/mol
LogP1.01
Rot. Bonds9

About (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide

(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide (PubChem CID 45485315) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide
PubChem CID45485315
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(NC(=S)NCC(=O)N[C@@H](CC(C)C)C(N)=O)c1
InChIInChI=1S/C17H26N4O4S/c1-10(2)7-13(16(18)23)20-15(22)9-19-17(26)21-12-8-11(24-3)5-6-14(12)25-4/h5-6,8,10,13H,7,9H2,1-4H3,(H2,18,23)(H,20,22)(H2,19,21,26)/t13-/m0/s1
InChIKeyYVEPLOUEAYYEIP-ZDUSSCGKSA-N
XLogP1.01
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide (CID 45485315) is (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide is COc1ccc(OC)c(NC(=S)NCC(=O)N[C@@H](CC(C)C)C(N)=O)c1.
What is the InChIKey of (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide?
The InChIKey is YVEPLOUEAYYEIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-10(2)7-13(16(18)23)20-15(22)9-19-17(26)21-12-8-11(24-3)5-6-14(12)25-4/h5-6,8,10,13H,7,9H2,1-4H3,(H2,18,23)(H,20,22)(H2,19,21,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide?
(2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide has a molecular weight of 382.49 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,5-dimethoxyphenyl)carbamothioylamino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 45485315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).