hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate

C32H63N5O6S — CID 123991280

About hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate

hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate (PubChem CID 123991280) has the molecular formula C32H63N5O6S and a molecular weight of 645.95 g/mol. Its IUPAC name is hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate.

Molecular Properties

• Compound Name: hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
• PubChem CID: 123991280
• Molecular Formula: C32H63N5O6S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.45
• IUPAC Name: hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)NCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)NCCCN(C)C
• InChI: InChI=1S/C32H63N5O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-43-32(42)34-21-24-44-26-29(35-27(2)39)31(41)36-28(25-38)30(40)33-20-19-22-37(3)4/h28-29,38H,5-26H2,1-4H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)
• InChIKey: BHTOQDDMKFKJPO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate?

The IUPAC name of hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate (CID 123991280) is hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate.

What is the SMILES notation for hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate?

The canonical SMILES for hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate is CCCCCCCCCCCCCCCCOC(=O)NCCSCC(NC(C)=O)C(=O)NC(CO)C(=O)NCCCN(C)C.

What is the InChIKey of hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate?

The InChIKey is BHTOQDDMKFKJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N5O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-43-32(42)34-21-24-44-26-29(35-27(2)39)31(41)36-28(25-38)30(40)33-20-19-22-37(3)4/h28-29,38H,5-26H2,1-4H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41).

What are the key properties of hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate?

hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate has a molecular weight of 645.95 g/mol, XLogP of 3.98, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate is sourced from PubChem (CID 123991280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).