(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide

C32H42N6O4 — CID 123907631

IUPAC(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](CC1CCCN1)NC(=O)[C@H](C)N
InChIInChI=1S/C32H42N6O4/c1-19(33)29(39)36-26(17-23-12-8-14-35-23)32(42)38-18-22(20-9-4-3-5-10-20)16-27(38)31(41)37-28-24-13-7-6-11-21(24)15-25(28)30(40)34-2/h3-7,9-11,13,19,22-23,25-28,35H,8,12,14-18,33H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t19-,22-,23?,25+,26-,27-,28-/m0/s1
InChIKeyBVABXFJUJNVJCE-YAQUJXTKSA-N
MW574.73 g/mol
LogP1.12
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 123907631) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID123907631
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC Name(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](CC1CCCN1)NC(=O)[C@H](C)N
InChIInChI=1S/C32H42N6O4/c1-19(33)29(39)36-26(17-23-12-8-14-35-23)32(42)38-18-22(20-9-4-3-5-10-20)16-27(38)31(41)37-28-24-13-7-6-11-21(24)15-25(28)30(40)34-2/h3-7,9-11,13,19,22-23,25-28,35H,8,12,14-18,33H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t19-,22-,23?,25+,26-,27-,28-/m0/s1
InChIKeyBVABXFJUJNVJCE-YAQUJXTKSA-N
XLogP1.12
TPSA145.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S,4R)-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-(furan-2-yl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
CID 143912776
1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
CID 67175557
(2S,4S)-4-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70851996
1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123225327
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 90121123
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,4R)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoyl]-4-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 148760681
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
CID 58436663
(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
1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
CID 67176089
tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
methyl (2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 126504124

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide (CID 123907631) is (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H](CC1CCCN1)NC(=O)[C@H](C)N.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is BVABXFJUJNVJCE-YAQUJXTKSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-19(33)29(39)36-26(17-23-12-8-14-35-23)32(42)38-18-22(20-9-4-3-5-10-20)16-27(38)31(41)37-28-24-13-7-6-11-21(24)15-25(28)30(40)34-2/h3-7,9-11,13,19,22-23,25-28,35H,8,12,14-18,33H2,1-2H3,(H,34,40)(H,36,39)(H,37,41)/t19-,22-,23?,25+,26-,27-,28-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 1.12, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-pyrrolidin-2-ylpropanoyl]-N-[(1R,2R)-2-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123907631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).