2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide

C60H97N5O17 — CID 164971902

About 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide

2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide (PubChem CID 164971902) has the molecular formula C60H97N5O17 and a molecular weight of 1160.45 g/mol. Its IUPAC name is 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide
• PubChem CID: 164971902
• Molecular Formula: C60H97N5O17
• Molecular Weight: 1160.45 g/mol
• Exact Mass: 1159.69
• IUPAC Name: 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide
• SMILES: CCC(=O)CCC(CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCN)C(=O)NC(CCC(=O)NC(CCC(=O)CC)C(=O)CC)C(=O)NC(CCC(=O)CC)C(=O)CC)C(=O)CC(CCC(=O)CC)C(=O)CC)C(=O)CC
• InChI: InChI=1S/C60H97N5O17/c1-9-42(66)20-17-39(52(72)13-5)35-46(70)24-27-50(56(76)37-40(53(73)14-6)18-21-43(67)10-2)63-57(77)29-19-41(36-47(71)38-82-34-33-81-32-31-61)59(79)65-51(60(80)64-49(55(75)16-8)26-23-45(69)12-4)28-30-58(78)62-48(54(74)15-7)25-22-44(68)11-3/h39-41,48-51H,9-38,61H2,1-8H3,(H,62,78)(H,63,77)(H,64,80)(H,65,79)
• InChIKey: DFVDOMCSXMIBQK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 348.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 53
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.45
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide?

The IUPAC name of 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide (CID 164971902) is 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide.

What is the SMILES notation for 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide?

The canonical SMILES for 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide is CCC(=O)CCC(CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCN)C(=O)NC(CCC(=O)NC(CCC(=O)CC)C(=O)CC)C(=O)NC(CCC(=O)CC)C(=O)CC)C(=O)CC(CCC(=O)CC)C(=O)CC)C(=O)CC.

What is the InChIKey of 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide?

The InChIKey is DFVDOMCSXMIBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H97N5O17/c1-9-42(66)20-17-39(52(72)13-5)35-46(70)24-27-50(56(76)37-40(53(73)14-6)18-21-43(67)10-2)63-57(77)29-19-41(36-47(71)38-82-34-33-81-32-31-61)59(79)65-51(60(80)64-49(55(75)16-8)26-23-45(69)12-4)28-30-58(78)62-48(54(74)15-7)25-22-44(68)11-3/h39-41,48-51H,9-38,61H2,1-8H3,(H,62,78)(H,63,77)(H,64,80)(H,65,79).

What are the key properties of 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide?

2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide has a molecular weight of 1160.45 g/mol, XLogP of 4.94, 53 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide is sourced from PubChem (CID 164971902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).