(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C31H54N8O8 — CID 102068575

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C31H54N8O8/c1-9-10-12-21(36-20(8)40)27(43)35-19(7)31(47)39-14-11-13-22(39)28(44)37-25(17(4)5)30(46)38-24(16(2)3)29(45)34-18(6)26(42)33-15-23(32)41/h16-19,21-22,24-25H,9-15H2,1-8H3,(H2,32,41)(H,33,42)(H,34,45)(H,35,43)(H,36,40)(H,37,44)(H,38,46)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKeyZBBRBRUCSBFZEZ-QJAPXLAMSA-N
MW666.82 g/mol
LogP-1.44
Rot. Bonds18

About (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102068575) has the molecular formula C31H54N8O8 and a molecular weight of 666.82 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102068575
Molecular FormulaC31H54N8O8
Molecular Weight666.82 g/mol
Exact Mass666.41
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C31H54N8O8/c1-9-10-12-21(36-20(8)40)27(43)35-19(7)31(47)39-14-11-13-22(39)28(44)37-25(17(4)5)30(46)38-24(16(2)3)29(45)34-18(6)26(42)33-15-23(32)41/h16-19,21-22,24-25H,9-15H2,1-8H3,(H2,32,41)(H,33,42)(H,34,45)(H,35,43)(H,36,40)(H,37,44)(H,38,46)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKeyZBBRBRUCSBFZEZ-QJAPXLAMSA-N
XLogP-1.44
TPSA238.00 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 100976812
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 46850017
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10147359
4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521070
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148690
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148944
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 10463511
(4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid
CID 142110633
(4S)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10212759
3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
CID 23520954

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 102068575) is (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZBBRBRUCSBFZEZ-QJAPXLAMSA-N. The full InChI is InChI=1S/C31H54N8O8/c1-9-10-12-21(36-20(8)40)27(43)35-19(7)31(47)39-14-11-13-22(39)28(44)37-25(17(4)5)30(46)38-24(16(2)3)29(45)34-18(6)26(42)33-15-23(32)41/h16-19,21-22,24-25H,9-15H2,1-8H3,(H2,32,41)(H,33,42)(H,34,45)(H,35,43)(H,36,40)(H,37,44)(H,38,46)/t18-,19-,21-,22-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 666.82 g/mol, XLogP of -1.44, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102068575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).