5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid

C57H109N7O19S2 — CID 123829472

About 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid

5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid (PubChem CID 123829472) has the molecular formula C57H109N7O19S2 and a molecular weight of 1260.66 g/mol. Its IUPAC name is 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid
• PubChem CID: 123829472
• Molecular Formula: C57H109N7O19S2
• Molecular Weight: 1260.66 g/mol
• Exact Mass: 1259.72
• IUPAC Name: 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid
• SMILES: CCC(CC(O)C(O)C(O)C(O)CO)C(=O)CCC(NC(=O)C(CCC(=O)O)NC(CC)(CC)C(CC)(CC)C(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(C)(CC)CC)C(=O)C(CC)(CC)NCCSSCCOC(=O)NNC
• InChI: InChI=1S/C57H109N7O19S2/c1-12-35(31-40(68)46(75)48(77)42(70)33-65)39(67)24-21-36(51(80)56(17-6,18-7)60-27-29-84-85-30-28-83-53(82)64-58-11)61-52(81)38(23-26-45(73)74)63-57(19-8,20-9)55(15-4,16-5)50(79)37(62-54(10,13-2)14-3)22-25-44(72)59-32-41(69)47(76)49(78)43(71)34-66/h35-38,40-43,46-49,58,60,62-63,65-66,68-71,75-78H,12-34H2,1-11H3,(H,59,72)(H,61,81)(H,64,82)(H,73,74)
• InChIKey: ZPGPRDQQKFLJOQ-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 435.46 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.66
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid?

The IUPAC name of 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid (CID 123829472) is 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid.

What is the SMILES notation for 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid?

The canonical SMILES for 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid is CCC(CC(O)C(O)C(O)C(O)CO)C(=O)CCC(NC(=O)C(CCC(=O)O)NC(CC)(CC)C(CC)(CC)C(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(C)(CC)CC)C(=O)C(CC)(CC)NCCSSCCOC(=O)NNC.

What is the InChIKey of 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid?

The InChIKey is ZPGPRDQQKFLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H109N7O19S2/c1-12-35(31-40(68)46(75)48(77)42(70)33-65)39(67)24-21-36(51(80)56(17-6,18-7)60-27-29-84-85-30-28-83-53(82)64-58-11)61-52(81)38(23-26-45(73)74)63-57(19-8,20-9)55(15-4,16-5)50(79)37(62-54(10,13-2)14-3)22-25-44(72)59-32-41(69)47(76)49(78)43(71)34-66/h35-38,40-43,46-49,58,60,62-63,65-66,68-71,75-78H,12-34H2,1-11H3,(H,59,72)(H,61,81)(H,64,82)(H,73,74).

What are the key properties of 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid?

5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid has a molecular weight of 1260.66 g/mol, XLogP of 0.26, 51 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,9-diethyl-11,12,13,14,15-pentahydroxy-3-[2-[2-(methylaminocarbamoyloxy)ethyldisulfanyl]ethylamino]-4,8-dioxopentadecan-5-yl]amino]-5-oxo-4-[[3,4,4-triethyl-6-(3-methylpentan-3-ylamino)-5,9-dioxo-9-(2,3,4,5,6-pentahydroxyhexylamino)nonan-3-yl]amino]pentanoic acid is sourced from PubChem (CID 123829472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).