2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride

C61H126Cl5N13O10S2 — CID 160860952

About 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride

2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride (PubChem CID 160860952) has the molecular formula C61H126Cl5N13O10S2 and a molecular weight of 1443.16 g/mol. Its IUPAC name is 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride
• PubChem CID: 160860952
• Molecular Formula: C61H126Cl5N13O10S2
• Molecular Weight: 1443.16 g/mol
• Exact Mass: 1439.76
• IUPAC Name: 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride
• SMILES: CCCCCCCCCCCCNC(=O)C(CO)NC(=O)C(CSCCSCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCN)C(=O)NC(CO)C(=O)NCCCCCCCCCCCC)NC(=O)C(N)CCCCNC(=O)C(N)CCCC.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C61H121N13O10S2.5ClH/c1-4-7-10-12-14-16-18-20-22-26-36-69-58(81)50(42-75)71-60(83)52(73-56(79)48(65)32-24-28-38-67-54(77)46(63)31-9-6-3)44-85-40-41-86-45-53(74-57(80)49(66)33-25-29-39-68-55(78)47(64)34-30-35-62)61(84)72-51(43-76)59(82)70-37-27-23-21-19-17-15-13-11-8-5-2;;;;;/h46-53,75-76H,4-45,62-66H2,1-3H3,(H,67,77)(H,68,78)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,79)(H,74,80);5*1H
• InChIKey: HRQRRNQTXVMDTO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 403.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 59
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1443.16
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride?

The IUPAC name of 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride (CID 160860952) is 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride.

What is the SMILES notation for 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride?

The canonical SMILES for 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride is CCCCCCCCCCCCNC(=O)C(CO)NC(=O)C(CSCCSCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCN)C(=O)NC(CO)C(=O)NCCCCCCCCCCCC)NC(=O)C(N)CCCCNC(=O)C(N)CCCC.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride?

The InChIKey is HRQRRNQTXVMDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H121N13O10S2.5ClH/c1-4-7-10-12-14-16-18-20-22-26-36-69-58(81)50(42-75)71-60(83)52(73-56(79)48(65)32-24-28-38-67-54(77)46(63)31-9-6-3)44-85-40-41-86-45-53(74-57(80)49(66)33-25-29-39-68-55(78)47(64)34-30-35-62)61(84)72-51(43-76)59(82)70-37-27-23-21-19-17-15-13-11-8-5-2;;;;;/h46-53,75-76H,4-45,62-66H2,1-3H3,(H,67,77)(H,68,78)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,79)(H,74,80);5*1H.

What are the key properties of 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride?

2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride has a molecular weight of 1443.16 g/mol, XLogP of 5.37, 59 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[2-[2-[[2-amino-6-(2,5-diaminopentanoylamino)hexanoyl]amino]-3-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[1-(dodecylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2-aminohexanoylamino)hexanamide;pentahydrochloride is sourced from PubChem (CID 160860952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).