N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide

C31H36N6O6 — CID 163276243

IUPACN-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide
SMILESC#CCN(C=O)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(O)N(CC)CC#C
InChIInChI=1S/C31H36N6O6/c1-8-15-32(26-38)21-27(39)34(17-10-3)23-29(41)36(19-12-5)25-31(43)37(20-13-6)24-30(42)35(18-11-4)22-28(40)33(14-7)16-9-2/h1-6,26,28,40H,14-25H2,7H3
InChIKeyKXSDENVSMFJTFE-UHFFFAOYSA-N
MW588.67 g/mol
LogP-2.80
Rot. Bonds19

About N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide

N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide (PubChem CID 163276243) has the molecular formula C31H36N6O6 and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide
PubChem CID163276243
Molecular FormulaC31H36N6O6
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC NameN-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide
SMILESC#CCN(C=O)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(O)N(CC)CC#C
InChIInChI=1S/C31H36N6O6/c1-8-15-32(26-38)21-27(39)34(17-10-3)23-29(41)36(19-12-5)25-31(43)37(20-13-6)24-30(42)35(18-11-4)22-28(40)33(14-7)16-9-2/h1-6,26,28,40H,14-25H2,7H3
InChIKeyKXSDENVSMFJTFE-UHFFFAOYSA-N
XLogP-2.80
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide?
The IUPAC name of N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide (CID 163276243) is N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide?
The canonical SMILES for N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide is C#CCN(C=O)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(=O)N(CC#C)CC(O)N(CC)CC#C.
What is the InChIKey of N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide?
The InChIKey is KXSDENVSMFJTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6/c1-8-15-32(26-38)21-27(39)34(17-10-3)23-29(41)36(19-12-5)25-31(43)37(20-13-6)24-30(42)35(18-11-4)22-28(40)33(14-7)16-9-2/h1-6,26,28,40H,14-25H2,7H3.
What are the key properties of N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide?
N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide has a molecular weight of 588.67 g/mol, XLogP of -2.80, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 163276243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).