3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide

C31H53N3O7S — CID 167712395

IUPAC3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3
InChIKeyFFZLFESVGGTGJX-UHFFFAOYSA-N
MW611.85 g/mol
LogP3.52
Rot. Bonds27

About 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide

3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide (PubChem CID 167712395) has the molecular formula C31H53N3O7S and a molecular weight of 611.85 g/mol. Its IUPAC name is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide.

Molecular Properties

Compound Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
PubChem CID167712395
Molecular FormulaC31H53N3O7S
Molecular Weight611.85 g/mol
Exact Mass611.36
IUPAC Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3
InChIKeyFFZLFESVGGTGJX-UHFFFAOYSA-N
XLogP3.52
TPSA129.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.85
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide (CID 167712395) is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide.
What is the SMILES notation for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The canonical SMILES for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide is CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC.
What is the InChIKey of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The InChIKey is FFZLFESVGGTGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3.
What are the key properties of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide has a molecular weight of 611.85 g/mol, XLogP of 3.52, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide is sourced from PubChem (CID 167712395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).