[5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate

C24H43N5O10S — CID 168846755

About [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate

[5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate (PubChem CID 168846755) has the molecular formula C24H43N5O10S and a molecular weight of 593.70 g/mol. Its IUPAC name is [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate.

Molecular Properties

• Compound Name: [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate
• PubChem CID: 168846755
• Molecular Formula: C24H43N5O10S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.27
• IUPAC Name: [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate
• SMILES: CCC(=O)OCCCC(CSCC(N)C(=O)NC(CO)C(=O)NCCOCCC(=O)NCC(N)=O)OC(=O)CC
• InChI: InChI=1S/C24H43N5O10S/c1-3-21(33)38-9-5-6-16(39-22(34)4-2)14-40-15-17(25)23(35)29-18(13-30)24(36)27-8-11-37-10-7-20(32)28-12-19(26)31/h16-18,30H,3-15,25H2,1-2H3,(H2,26,31)(H,27,36)(H,28,32)(H,29,35)
• InChIKey: PLLPNGBWBJWWKJ-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 238.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate?

The IUPAC name of [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate (CID 168846755) is [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate.

What is the SMILES notation for [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate?

The canonical SMILES for [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate is CCC(=O)OCCCC(CSCC(N)C(=O)NC(CO)C(=O)NCCOCCC(=O)NCC(N)=O)OC(=O)CC.

What is the InChIKey of [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate?

The InChIKey is PLLPNGBWBJWWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O10S/c1-3-21(33)38-9-5-6-16(39-22(34)4-2)14-40-15-17(25)23(35)29-18(13-30)24(36)27-8-11-37-10-7-20(32)28-12-19(26)31/h16-18,30H,3-15,25H2,1-2H3,(H2,26,31)(H,27,36)(H,28,32)(H,29,35).

What are the key properties of [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate?

[5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate has a molecular weight of 593.70 g/mol, XLogP of -2.30, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate is sourced from PubChem (CID 168846755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).