(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide

C32H58N6O5 — CID 66995557

IUPAC(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(CC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C32H58N6O5/c1-19(2)24(33)29(42)37-16-12-14-22(37)28(41)38-17-13-15-32(38,30(43)35-31(7,8)9)18-23(39)25(20(3)4)34-27(40)26(21(5)6)36(10)11/h19-22,24-26H,12-18,33H2,1-11H3,(H,34,40)(H,35,43)/t22-,24-,25-,26-,32+/m0/s1
InChIKeyLJMSZJPGFMRTMI-KOQQECQHSA-N
MW606.85 g/mol
LogP1.92
Rot. Bonds12

About (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide (PubChem CID 66995557) has the molecular formula C32H58N6O5 and a molecular weight of 606.85 g/mol. Its IUPAC name is (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide
PubChem CID66995557
Molecular FormulaC32H58N6O5
Molecular Weight606.85 g/mol
Exact Mass606.45
IUPAC Name(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(CC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C32H58N6O5/c1-19(2)24(33)29(42)37-16-12-14-22(37)28(41)38-17-13-15-32(38,30(43)35-31(7,8)9)18-23(39)25(20(3)4)34-27(40)26(21(5)6)36(10)11/h19-22,24-26H,12-18,33H2,1-11H3,(H,34,40)(H,35,43)/t22-,24-,25-,26-,32+/m0/s1
InChIKeyLJMSZJPGFMRTMI-KOQQECQHSA-N
XLogP1.92
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.85
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 141107883
1-[(2S)-1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138627925
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
CID 135309227
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
1-[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18262358
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-N-methylpyrrolidine-2-carboxamide
CID 66613794
2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid
CID 67058651
tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 139666822
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 141100175

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide (CID 66995557) is (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(CC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide?
The InChIKey is LJMSZJPGFMRTMI-KOQQECQHSA-N. The full InChI is InChI=1S/C32H58N6O5/c1-19(2)24(33)29(42)37-16-12-14-22(37)28(41)38-17-13-15-32(38,30(43)35-31(7,8)9)18-23(39)25(20(3)4)34-27(40)26(21(5)6)36(10)11/h19-22,24-26H,12-18,33H2,1-11H3,(H,34,40)(H,35,43)/t22-,24-,25-,26-,32+/m0/s1.
What are the key properties of (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide has a molecular weight of 606.85 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-2-[(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methyl-2-oxopentyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).