(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C37H60N6O7 — CID 10394978

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C37H60N6O7/c1-21(2)17-26(38)32(44)41-29(20-25-13-10-9-11-14-25)36(48)43-16-12-15-30(43)35(47)40-27(18-22(3)4)33(45)39-28(19-23(5)6)34(46)42-31(24(7)8)37(49)50/h9-11,13-14,21-24,26-31H,12,15-20,38H2,1-8H3,(H,39,45)(H,40,47)(H,41,44)(H,42,46)(H,49,50)/t26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyHKSCKJMSOIOOPO-ZAFXZDQFSA-N
MW700.92 g/mol
LogP2.37
Rot. Bonds19

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10394978) has the molecular formula C37H60N6O7 and a molecular weight of 700.92 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID10394978
Molecular FormulaC37H60N6O7
Molecular Weight700.92 g/mol
Exact Mass700.45
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C37H60N6O7/c1-21(2)17-26(38)32(44)41-29(20-25-13-10-9-11-14-25)36(48)43-16-12-15-30(43)35(47)40-27(18-22(3)4)33(45)39-28(19-23(5)6)34(46)42-31(24(7)8)37(49)50/h9-11,13-14,21-24,26-31H,12,15-20,38H2,1-8H3,(H,39,45)(H,40,47)(H,41,44)(H,42,46)(H,49,50)/t26-,27-,28+,29+,30-,31-/m0/s1
InChIKeyHKSCKJMSOIOOPO-ZAFXZDQFSA-N
XLogP2.37
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175806867
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049747
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 71571822
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727532
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18300314
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301829
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 10210596
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 10394978) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is HKSCKJMSOIOOPO-ZAFXZDQFSA-N. The full InChI is InChI=1S/C37H60N6O7/c1-21(2)17-26(38)32(44)41-29(20-25-13-10-9-11-14-25)36(48)43-16-12-15-30(43)35(47)40-27(18-22(3)4)33(45)39-28(19-23(5)6)34(46)42-31(24(7)8)37(49)50/h9-11,13-14,21-24,26-31H,12,15-20,38H2,1-8H3,(H,39,45)(H,40,47)(H,41,44)(H,42,46)(H,49,50)/t26-,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 700.92 g/mol, XLogP of 2.37, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10394978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).