tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate

C70H113N5O20 — CID 165040352

About tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate

tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate (PubChem CID 165040352) has the molecular formula C70H113N5O20 and a molecular weight of 1344.69 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate
• PubChem CID: 165040352
• Molecular Formula: C70H113N5O20
• Molecular Weight: 1344.69 g/mol
• Exact Mass: 1343.80
• IUPAC Name: tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate
• SMILES: CCC(=O)CCC(CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCC(C)C(=O)OC(C)(C)C)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/C70H113N5O20/c1-13-49(76)25-22-46(59(82)17-5)41-53(80)29-32-57(63(86)43-47(60(83)18-6)23-26-50(77)14-2)73-65(88)35-24-48(42-54(81)44-94-40-39-93-38-37-71-64(87)34-21-45(9)69(92)95-70(10,11)12)67(90)75-58(68(91)74-56(62(85)20-8)31-28-52(79)16-4)33-36-66(89)72-55(61(84)19-7)30-27-51(78)15-3/h45-48,55-58H,13-44H2,1-12H3,(H,71,87)(H,72,89)(H,73,88)(H,74,91)(H,75,90)
• InChIKey: SMXJBTVOPRSBSJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 378.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 58
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.69
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate (CID 165040352) is tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate is CCC(=O)CCC(CC(=O)CCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCC(C)C(=O)OC(C)(C)C)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 tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate?

The InChIKey is SMXJBTVOPRSBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H113N5O20/c1-13-49(76)25-22-46(59(82)17-5)41-53(80)29-32-57(63(86)43-47(60(83)18-6)23-26-50(77)14-2)73-65(88)35-24-48(42-54(81)44-94-40-39-93-38-37-71-64(87)34-21-45(9)69(92)95-70(10,11)12)67(90)75-58(68(91)74-56(62(85)20-8)31-28-52(79)16-4)33-36-66(89)72-55(61(84)19-7)30-27-51(78)15-3/h45-48,55-58H,13-44H2,1-12H3,(H,71,87)(H,72,89)(H,73,88)(H,74,91)(H,75,90).

What are the key properties of tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate?

tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate has a molecular weight of 1344.69 g/mol, XLogP of 6.85, 58 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate is sourced from PubChem (CID 165040352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).