[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate

C34H49N9O14 — CID 59992628

IUPAC[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
SMILESCNC(=O)OCC(COC(=O)NC)OCCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N9O14/c1-35-33(53)56-20-23(21-57-34(54)36-2)55-17-3-4-26(46)41-22(18-27(47)39-13-11-37-24(44)9-15-42-29(49)5-6-30(42)50)19-28(48)40-14-12-38-25(45)10-16-43-31(51)7-8-32(43)52/h5-8,22-23H,3-4,9-21H2,1-2H3,(H,35,53)(H,36,54)(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)
InChIKeyILKRQHJFVDKUOV-UHFFFAOYSA-N
MW807.81 g/mol
LogP-3.78
Rot. Bonds26

About [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate

[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate (PubChem CID 59992628) has the molecular formula C34H49N9O14 and a molecular weight of 807.81 g/mol. Its IUPAC name is [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
PubChem CID59992628
Molecular FormulaC34H49N9O14
Molecular Weight807.81 g/mol
Exact Mass807.34
IUPAC Name[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
SMILESCNC(=O)OCC(COC(=O)NC)OCCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N9O14/c1-35-33(53)56-20-23(21-57-34(54)36-2)55-17-3-4-26(46)41-22(18-27(47)39-13-11-37-24(44)9-15-42-29(49)5-6-30(42)50)19-28(48)40-14-12-38-25(45)10-16-43-31(51)7-8-32(43)52/h5-8,22-23H,3-4,9-21H2,1-2H3,(H,35,53)(H,36,54)(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)
InChIKeyILKRQHJFVDKUOV-UHFFFAOYSA-N
XLogP-3.78
TPSA306.15 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.81
LogP ≤ 5-3.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The IUPAC name of [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate (CID 59992628) is [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate.
What is the SMILES notation for [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The canonical SMILES for [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate is CNC(=O)OCC(COC(=O)NC)OCCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
The InChIKey is ILKRQHJFVDKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O14/c1-35-33(53)56-20-23(21-57-34(54)36-2)55-17-3-4-26(46)41-22(18-27(47)39-13-11-37-24(44)9-15-42-29(49)5-6-30(42)50)19-28(48)40-14-12-38-25(45)10-16-43-31(51)7-8-32(43)52/h5-8,22-23H,3-4,9-21H2,1-2H3,(H,35,53)(H,36,54)(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46).
What are the key properties of [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate?
[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate has a molecular weight of 807.81 g/mol, XLogP of -3.78, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate is sourced from PubChem (CID 59992628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).