(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide

C34H62N8O8 — CID 162639828

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H62N8O8/c1-16(2)14-23(27(35)44)39-28(45)20(9)37-32(49)26(19(7)8)41-33(50)34(12,13)42-30(47)24(15-17(3)4)40-29(46)21(10)36-31(48)25(18(5)6)38-22(11)43/h16-21,23-26H,14-15H2,1-13H3,(H2,35,44)(H,36,48)(H,37,49)(H,38,43)(H,39,45)(H,40,46)(H,41,50)(H,42,47)/t20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyXGYPPEHVHUPZII-IRAXVNTPSA-N
MW710.92 g/mol
LogP-0.26
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 162639828) has the molecular formula C34H62N8O8 and a molecular weight of 710.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide
PubChem CID162639828
Molecular FormulaC34H62N8O8
Molecular Weight710.92 g/mol
Exact Mass710.47
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H62N8O8/c1-16(2)14-23(27(35)44)39-28(45)20(9)37-32(49)26(19(7)8)41-33(50)34(12,13)42-30(47)24(15-17(3)4)40-29(46)21(10)36-31(48)25(18(5)6)38-22(11)43/h16-21,23-26H,14-15H2,1-13H3,(H2,35,44)(H,36,48)(H,37,49)(H,38,43)(H,39,45)(H,40,46)(H,41,50)(H,42,47)/t20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyXGYPPEHVHUPZII-IRAXVNTPSA-N
XLogP-0.26
TPSA246.79 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 5-0.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-6-[[(2Z)-2-amino-2-[amino(phenyl)hydrazinylidene]acetyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 129228867
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
CID 102103827
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 162639828) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide is CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The InChIKey is XGYPPEHVHUPZII-IRAXVNTPSA-N. The full InChI is InChI=1S/C34H62N8O8/c1-16(2)14-23(27(35)44)39-28(45)20(9)37-32(49)26(19(7)8)41-33(50)34(12,13)42-30(47)24(15-17(3)4)40-29(46)21(10)36-31(48)25(18(5)6)38-22(11)43/h16-21,23-26H,14-15H2,1-13H3,(H2,35,44)(H,36,48)(H,37,49)(H,38,43)(H,39,45)(H,40,46)(H,41,50)(H,42,47)/t20-,21-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 710.92 g/mol, XLogP of -0.26, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 162639828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).