N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide

C44H77N9O6 — CID 166659361

IUPACN-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCN(C(=O)[C@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC4(CC3)CNC(=O)N4)C2=O)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C44H77N9O6/c1-29(2)24-35-39(55)53(23-16-46-35)38(42(58)50-18-11-34(12-19-50)10-15-45-33(7)54)27-32(6)9-8-31(5)26-36-40(56)52(22-17-47-36)37(25-30(3)4)41(57)51-20-13-44(14-21-51)28-48-43(59)49-44/h29-32,34-38,46-47H,8-28H2,1-7H3,(H,45,54)(H2,48,49,59)/t31?,32?,35-,36-,37-,38-/m0/s1
InChIKeyIUQYXQKKXXQCLO-LNIVXXRTSA-N
MW828.16 g/mol
LogP2.69
Rot. Bonds18

About N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide

N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide (PubChem CID 166659361) has the molecular formula C44H77N9O6 and a molecular weight of 828.16 g/mol. Its IUPAC name is N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide
PubChem CID166659361
Molecular FormulaC44H77N9O6
Molecular Weight828.16 g/mol
Exact Mass827.60
IUPAC NameN-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCN(C(=O)[C@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC4(CC3)CNC(=O)N4)C2=O)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/C44H77N9O6/c1-29(2)24-35-39(55)53(23-16-46-35)38(42(58)50-18-11-34(12-19-50)10-15-45-33(7)54)27-32(6)9-8-31(5)26-36-40(56)52(22-17-47-36)37(25-30(3)4)41(57)51-20-13-44(14-21-51)28-48-43(59)49-44/h29-32,34-38,46-47H,8-28H2,1-7H3,(H,45,54)(H2,48,49,59)/t31?,32?,35-,36-,37-,38-/m0/s1
InChIKeyIUQYXQKKXXQCLO-LNIVXXRTSA-N
XLogP2.69
TPSA175.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500828.16
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide (CID 166659361) is N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide is CC(=O)NCCC1CCN(C(=O)[C@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC4(CC3)CNC(=O)N4)C2=O)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide?
The InChIKey is IUQYXQKKXXQCLO-LNIVXXRTSA-N. The full InChI is InChI=1S/C44H77N9O6/c1-29(2)24-35-39(55)53(23-16-46-35)38(42(58)50-18-11-34(12-19-50)10-15-45-33(7)54)27-32(6)9-8-31(5)26-36-40(56)52(22-17-47-36)37(25-30(3)4)41(57)51-20-13-44(14-21-51)28-48-43(59)49-44/h29-32,34-38,46-47H,8-28H2,1-7H3,(H,45,54)(H2,48,49,59)/t31?,32?,35-,36-,37-,38-/m0/s1.
What are the key properties of N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide?
N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide has a molecular weight of 828.16 g/mol, XLogP of 2.69, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentan-2-yl]-3-oxopiperazin-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]octanoyl]piperidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 166659361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).