(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide

C25H34N4O4 — CID 87919055

IUPAC(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide
SMILESCOC(C)(C)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCN
InChIInChI=1S/C25H34N4O4/c1-25(2,33-3)24(32)28-14-6-9-22(28)29(17-30)21(23(31)27-13-12-26)16-18-10-11-19-7-4-5-8-20(19)15-18/h4-5,7-8,10-11,15,17,21-22H,6,9,12-14,16,26H2,1-3H3,(H,27,31)/t21-,22?/m1/s1
InChIKeyBJWCMHGGZAEPGR-ZMFCMNQTSA-N
MW454.57 g/mol
LogP1.66
Rot. Bonds10

About (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide

(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide (PubChem CID 87919055) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide
PubChem CID87919055
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide
SMILESCOC(C)(C)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCN
InChIInChI=1S/C25H34N4O4/c1-25(2,33-3)24(32)28-14-6-9-22(28)29(17-30)21(23(31)27-13-12-26)16-18-10-11-19-7-4-5-8-20(19)15-18/h4-5,7-8,10-11,15,17,21-22H,6,9,12-14,16,26H2,1-3H3,(H,27,31)/t21-,22?/m1/s1
InChIKeyBJWCMHGGZAEPGR-ZMFCMNQTSA-N
XLogP1.66
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-aminoethyl)-2-[[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
CID 87704633
(2R)-N-(3-aminopropyl)-2-[[1-(4,4-dimethyl-2,3-dioxohexanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide;hydrochloride
CID 87704721
(2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
CID 87919977
N-[(2R)-1-[[2-hydroxy-3-(2-methylpropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 58590656
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121369
N-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]formamide
CID 87970327
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121254
N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 58590754
(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
1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 158208750
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
CID 58590731
1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[2-(2-hydroxyethylamino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 69121565

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide (CID 87919055) is (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide is COC(C)(C)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCN.
What is the InChIKey of (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide?
The InChIKey is BJWCMHGGZAEPGR-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,33-3)24(32)28-14-6-9-22(28)29(17-30)21(23(31)27-13-12-26)16-18-10-11-19-7-4-5-8-20(19)15-18/h4-5,7-8,10-11,15,17,21-22H,6,9,12-14,16,26H2,1-3H3,(H,27,31)/t21-,22?/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide?
(2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-2-[formyl-[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]amino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 87919055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).