(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C52H68N6O14S4 — CID 138705250

IUPAC(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)CC)C(C)CC)s4)s3)s2)s1)[C@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C52H68N6O14S4/c1-9-25(5)41(47(65)53-29(51(69)70)13-23-39(59)60)57-49(67)43(27(7)11-3)55-45(63)37-21-19-35(75-37)33-17-15-31(73-33)32-16-18-34(74-32)36-20-22-38(76-36)46(64)56-44(28(8)12-4)50(68)58-42(26(6)10-2)48(66)54-30(52(71)72)14-24-40(61)62/h15-22,25-30,41-44H,9-14,23-24H2,1-8H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,60)(H,61,62)(H,69,70)(H,71,72)/t25?,26?,27-,28?,29+,30+,41?,42?,43?,44+/m1/s1
InChIKeyHZIDELLLRVGLQX-YDGXXPITSA-N
MW1129.41 g/mol
LogP7.15
Rot. Bonds31

About (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 138705250) has the molecular formula C52H68N6O14S4 and a molecular weight of 1129.41 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID138705250
Molecular FormulaC52H68N6O14S4
Molecular Weight1129.41 g/mol
Exact Mass1128.37
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)CC)C(C)CC)s4)s3)s2)s1)[C@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C52H68N6O14S4/c1-9-25(5)41(47(65)53-29(51(69)70)13-23-39(59)60)57-49(67)43(27(7)11-3)55-45(63)37-21-19-35(75-37)33-17-15-31(73-33)32-16-18-34(74-32)36-20-22-38(76-36)46(64)56-44(28(8)12-4)50(68)58-42(26(6)10-2)48(66)54-30(52(71)72)14-24-40(61)62/h15-22,25-30,41-44H,9-14,23-24H2,1-8H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,60)(H,61,62)(H,69,70)(H,71,72)/t25?,26?,27-,28?,29+,30+,41?,42?,43?,44+/m1/s1
InChIKeyHZIDELLLRVGLQX-YDGXXPITSA-N
XLogP7.15
TPSA323.80 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.41
LogP ≤ 57.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
CID 102460369
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18239114
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18297981
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18236239
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10284218
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18236258
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18491220
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 138705250) is (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(NC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)CC)C(C)CC)s4)s3)s2)s1)[C@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is HZIDELLLRVGLQX-YDGXXPITSA-N. The full InChI is InChI=1S/C52H68N6O14S4/c1-9-25(5)41(47(65)53-29(51(69)70)13-23-39(59)60)57-49(67)43(27(7)11-3)55-45(63)37-21-19-35(75-37)33-17-15-31(73-33)32-16-18-34(74-32)36-20-22-38(76-36)46(64)56-44(28(8)12-4)50(68)58-42(26(6)10-2)48(66)54-30(52(71)72)14-24-40(61)62/h15-22,25-30,41-44H,9-14,23-24H2,1-8H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,60)(H,61,62)(H,69,70)(H,71,72)/t25?,26?,27-,28?,29+,30+,41?,42?,43?,44+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
(2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 1129.41 g/mol, XLogP of 7.15, 31 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[5-[5-[5-[5-[[(3R)-1-[[1-[[(1S)-1,3-dicarboxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 138705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).