(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C26H41N5O3 — CID 70988087

IUPAC(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C
InChIInChI=1S/C26H41N5O3/c1-16(30(5)6)23(32)29-22(26(2,3)4)25(34)31-15-18(27)14-21(31)24(33)28-20-13-9-11-17-10-7-8-12-19(17)20/h7-8,10,12,16,18,20-22H,9,11,13-15,27H2,1-6H3,(H,28,33)(H,29,32)/t16-,18-,20+,21-,22+/m0/s1
InChIKeyMWIQJYBQTLZTIN-OAVQTBGQSA-N
MW471.65 g/mol
LogP1.59
Rot. Bonds6

About (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 70988087) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID70988087
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C
InChIInChI=1S/C26H41N5O3/c1-16(30(5)6)23(32)29-22(26(2,3)4)25(34)31-15-18(27)14-21(31)24(33)28-20-13-9-11-17-10-7-8-12-19(17)20/h7-8,10,12,16,18,20-22H,9,11,13-15,27H2,1-6H3,(H,28,33)(H,29,32)/t16-,18-,20+,21-,22+/m0/s1
InChIKeyMWIQJYBQTLZTIN-OAVQTBGQSA-N
XLogP1.59
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 152988283
(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 178083801
1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143537854
[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 122641788
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162329841
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2,6-dioxoheptyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159600947
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 126692693
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 89032606
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 118497893
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[4-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 143537781

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 70988087) is (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C.
What is the InChIKey of (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is MWIQJYBQTLZTIN-OAVQTBGQSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-16(30(5)6)23(32)29-22(26(2,3)4)25(34)31-15-18(27)14-21(31)24(33)28-20-13-9-11-17-10-7-8-12-19(17)20/h7-8,10,12,16,18,20-22H,9,11,13-15,27H2,1-6H3,(H,28,33)(H,29,32)/t16-,18-,20+,21-,22+/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70988087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).