(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid

C60H94N8O12 — CID 10796273

IUPAC(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
SMILESCCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C60H94N8O12/c1-17-38(9)46(63-51(69)44-30-25-31-68(44)55(73)45(34-41-28-23-20-24-29-41)64(13)53(71)42(61)33-40-26-21-19-22-27-40)56(74)65(14)47(36(5)6)52(70)62-43(32-35(3)4)54(72)67(16)50(60(11,12)79)59(78)80-49(39(10)18-2)57(75)66(15)48(37(7)8)58(76)77/h19-24,26-29,35-39,42-50,79H,17-18,25,30-34,61H2,1-16H3,(H,62,70)(H,63,69)(H,76,77)/t38-,39?,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyMYSZDYALAHKBNT-LJOPXGERSA-N
MW1119.46 g/mol
LogP4.29
Rot. Bonds29

About (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 10796273) has the molecular formula C60H94N8O12 and a molecular weight of 1119.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
PubChem CID10796273
Molecular FormulaC60H94N8O12
Molecular Weight1119.46 g/mol
Exact Mass1118.70
IUPAC Name(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid
SMILESCCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C60H94N8O12/c1-17-38(9)46(63-51(69)44-30-25-31-68(44)55(73)45(34-41-28-23-20-24-29-41)64(13)53(71)42(61)33-40-26-21-19-22-27-40)56(74)65(14)47(36(5)6)52(70)62-43(32-35(3)4)54(72)67(16)50(60(11,12)79)59(78)80-49(39(10)18-2)57(75)66(15)48(37(7)8)58(76)77/h19-24,26-29,35-39,42-50,79H,17-18,25,30-34,61H2,1-16H3,(H,62,70)(H,63,69)(H,76,77)/t38-,39?,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1
InChIKeyMYSZDYALAHKBNT-LJOPXGERSA-N
XLogP4.29
TPSA269.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.46
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2S)-3-hydroxy-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10558384
2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid
CID 10079859
methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 22297752
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 25192786
[1-[[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl] 2-(dimethylamino)-3-methylpentanoate
CID 78319578
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175730938
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 175730116
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(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
methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 88590721
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid (CID 10796273) is (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid is CCC(C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)[C@H](C)CC)C(C)(C)O)C(=O)N(C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is MYSZDYALAHKBNT-LJOPXGERSA-N. The full InChI is InChI=1S/C60H94N8O12/c1-17-38(9)46(63-51(69)44-30-25-31-68(44)55(73)45(34-41-28-23-20-24-29-41)64(13)53(71)42(61)33-40-26-21-19-22-27-40)56(74)65(14)47(36(5)6)52(70)62-43(32-35(3)4)54(72)67(16)50(60(11,12)79)59(78)80-49(39(10)18-2)57(75)66(15)48(37(7)8)58(76)77/h19-24,26-29,35-39,42-50,79H,17-18,25,30-34,61H2,1-16H3,(H,62,70)(H,63,69)(H,76,77)/t38-,39?,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 1119.46 g/mol, XLogP of 4.29, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10796273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).