1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide

C41H72N8O6 — CID 166659451

IUPAC1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(C(N)=O)CC3)C2=O)C(=O)N2CCCC(CC(N)=O)C2)C1=O
InChIInChI=1S/C41H72N8O6/c1-26(2)20-32-38(52)49(19-13-44-32)35(41(55)47-15-7-8-30(25-47)24-36(42)50)23-29(6)10-9-28(5)22-33-39(53)48(18-14-45-33)34(21-27(3)4)40(54)46-16-11-31(12-17-46)37(43)51/h26-35,44-45H,7-25H2,1-6H3,(H2,42,50)(H2,43,51)/t28?,29?,30?,32-,33-,34-,35-/m0/s1
InChIKeyMTRMQEJRJNDXLH-VIFBTSABSA-N
MW773.08 g/mol
LogP2.09
Rot. Bonds18

About 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide

1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide (PubChem CID 166659451) has the molecular formula C41H72N8O6 and a molecular weight of 773.08 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide
PubChem CID166659451
Molecular FormulaC41H72N8O6
Molecular Weight773.08 g/mol
Exact Mass772.56
IUPAC Name1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(C(N)=O)CC3)C2=O)C(=O)N2CCCC(CC(N)=O)C2)C1=O
InChIInChI=1S/C41H72N8O6/c1-26(2)20-32-38(52)49(19-13-44-32)35(41(55)47-15-7-8-30(25-47)24-36(42)50)23-29(6)10-9-28(5)22-33-39(53)48(18-14-45-33)34(21-27(3)4)40(54)46-16-11-31(12-17-46)37(43)51/h26-35,44-45H,7-25H2,1-6H3,(H2,42,50)(H2,43,51)/t28?,29?,30?,32-,33-,34-,35-/m0/s1
InChIKeyMTRMQEJRJNDXLH-VIFBTSABSA-N
XLogP2.09
TPSA191.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.08
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide (CID 166659451) is 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide is CC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(C(N)=O)CC3)C2=O)C(=O)N2CCCC(CC(N)=O)C2)C1=O.
What is the InChIKey of 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide?
The InChIKey is MTRMQEJRJNDXLH-VIFBTSABSA-N. The full InChI is InChI=1S/C41H72N8O6/c1-26(2)20-32-38(52)49(19-13-44-32)35(41(55)47-15-7-8-30(25-47)24-36(42)50)23-29(6)10-9-28(5)22-33-39(53)48(18-14-45-33)34(21-27(3)4)40(54)46-16-11-31(12-17-46)37(43)51/h26-35,44-45H,7-25H2,1-6H3,(H2,42,50)(H2,43,51)/t28?,29?,30?,32-,33-,34-,35-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide?
1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide has a molecular weight of 773.08 g/mol, XLogP of 2.09, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 166659451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).