N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide

C31H43N5O6 — CID 67075265

IUPACN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(Cc1ccco1)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC
InChIInChI=1S/C31H43N5O6/c1-6-32-31(39)34-35(5)21-28(37)33-27(19-25-16-12-18-42-25)29(38)36(22(4)30(40-7-2)41-8-3)20-24-15-11-14-23-13-9-10-17-26(23)24/h9-18,22,27,30H,6-8,19-21H2,1-5H3,(H,33,37)(H2,32,34,39)
InChIKeyXMBDZGWQBSGXRG-UHFFFAOYSA-N
MW581.71 g/mol
LogP3.44
Rot. Bonds16

About N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide

N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67075265) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
PubChem CID67075265
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC NameN-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(Cc1ccco1)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC
InChIInChI=1S/C31H43N5O6/c1-6-32-31(39)34-35(5)21-28(37)33-27(19-25-16-12-18-42-25)29(38)36(22(4)30(40-7-2)41-8-3)20-24-15-11-14-23-13-9-10-17-26(23)24/h9-18,22,27,30H,6-8,19-21H2,1-5H3,(H,33,37)(H2,32,34,39)
InChIKeyXMBDZGWQBSGXRG-UHFFFAOYSA-N
XLogP3.44
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The IUPAC name of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide (CID 67075265) is N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide.
What is the SMILES notation for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The canonical SMILES for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide is CCNC(=O)NN(C)CC(=O)NC(Cc1ccco1)C(=O)N(Cc1cccc2ccccc12)C(C)C(OCC)OCC.
What is the InChIKey of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
The InChIKey is XMBDZGWQBSGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-6-32-31(39)34-35(5)21-28(37)33-27(19-25-16-12-18-42-25)29(38)36(22(4)30(40-7-2)41-8-3)20-24-15-11-14-23-13-9-10-17-26(23)24/h9-18,22,27,30H,6-8,19-21H2,1-5H3,(H,33,37)(H2,32,34,39).
What are the key properties of N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide?
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 581.71 g/mol, XLogP of 3.44, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67075265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).