(2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

About (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021110) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID	21021110
Molecular Formula	C31H46N4O4
Molecular Weight	538.73 g/mol
Exact Mass	538.35
IUPAC Name	(2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES	CCOC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCC(C)C
InChI	InChI=1S/C31H46N4O4/c1-6-39-31(4,5)30(38)35-18-9-13-27(35)29(37)34-26(28(36)33-17-10-16-32-21-22(2)3)20-23-14-15-24-11-7-8-12-25(24)19-23/h7-8,11-12,14-15,19,22,26-27,32H,6,9-10,13,16-18,20-21H2,1-5H3,(H,33,36)(H,34,37)/t26-,27+/m1/s1
InChIKey	XJIBWCQXMZFWEW-SXOMAYOGSA-N
XLogP	3.43
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21021110) is (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCOC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCC(C)C.

What is the InChIKey of (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XJIBWCQXMZFWEW-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-6-39-31(4,5)30(38)35-18-9-13-27(35)29(37)34-26(28(36)33-17-10-16-32-21-22(2)3)20-23-14-15-24-11-7-8-12-25(24)19-23/h7-8,11-12,14-15,19,22,26-27,32H,6,9-10,13,16-18,20-21H2,1-5H3,(H,33,36)(H,34,37)/t26-,27+/m1/s1.

What are the key properties of (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 3.43, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[3-(2-methylpropylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).