2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid

C60H107N11O8 — CID 166659422

IUPAC2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](C)C(=O)N4CCC(CCN)CC4)C3=O)C(=O)N3CCC(CCN)CC3)C2=O)C(=O)N2CCC(CC(=O)O)CC2)C1=O
InChIInChI=1S/C60H107N11O8/c1-40(2)34-49-57(76)70(32-23-63-49)52(60(79)68-29-18-48(19-30-68)39-54(72)73)37-43(5)11-9-42(4)36-51-58(77)71(33-24-65-51)53(59(78)67-27-16-47(13-21-62)17-28-67)38-44(6)10-8-41(3)35-50-56(75)69(31-22-64-50)45(7)55(74)66-25-14-46(12-20-61)15-26-66/h40-53,63-65H,8-39,61-62H2,1-7H3,(H,72,73)/t41?,42?,43?,44?,45-,49-,50-,51-,52-,53-/m0/s1
InChIKeyWFYHWDDWCGOCBJ-OGCJOLCESA-N
MW1110.58 g/mol
LogP4.11
Rot. Bonds28

About 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid

2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid (PubChem CID 166659422) has the molecular formula C60H107N11O8 and a molecular weight of 1110.58 g/mol. Its IUPAC name is 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid
PubChem CID166659422
Molecular FormulaC60H107N11O8
Molecular Weight1110.58 g/mol
Exact Mass1109.83
IUPAC Name2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](C)C(=O)N4CCC(CCN)CC4)C3=O)C(=O)N3CCC(CCN)CC3)C2=O)C(=O)N2CCC(CC(=O)O)CC2)C1=O
InChIInChI=1S/C60H107N11O8/c1-40(2)34-49-57(76)70(32-23-63-49)52(60(79)68-29-18-48(19-30-68)39-54(72)73)37-43(5)11-9-42(4)36-51-58(77)71(33-24-65-51)53(59(78)67-27-16-47(13-21-62)17-28-67)38-44(6)10-8-41(3)35-50-56(75)69(31-22-64-50)45(7)55(74)66-25-14-46(12-20-61)15-26-66/h40-53,63-65H,8-39,61-62H2,1-7H3,(H,72,73)/t41?,42?,43?,44?,45-,49-,50-,51-,52-,53-/m0/s1
InChIKeyWFYHWDDWCGOCBJ-OGCJOLCESA-N
XLogP4.11
TPSA247.29 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.58
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid (CID 166659422) is 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid is CC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](C)C(=O)N4CCC(CCN)CC4)C3=O)C(=O)N3CCC(CCN)CC3)C2=O)C(=O)N2CCC(CC(=O)O)CC2)C1=O.
What is the InChIKey of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid?
The InChIKey is WFYHWDDWCGOCBJ-OGCJOLCESA-N. The full InChI is InChI=1S/C60H107N11O8/c1-40(2)34-49-57(76)70(32-23-63-49)52(60(79)68-29-18-48(19-30-68)39-54(72)73)37-43(5)11-9-42(4)36-51-58(77)71(33-24-65-51)53(59(78)67-27-16-47(13-21-62)17-28-67)38-44(6)10-8-41(3)35-50-56(75)69(31-22-64-50)45(7)55(74)66-25-14-46(12-20-61)15-26-66/h40-53,63-65H,8-39,61-62H2,1-7H3,(H,72,73)/t41?,42?,43?,44?,45-,49-,50-,51-,52-,53-/m0/s1.
What are the key properties of 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid?
2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid has a molecular weight of 1110.58 g/mol, XLogP of 4.11, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-8-[(2S)-4-[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,7-dimethyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 166659422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).