N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide

C52H95N11O12 — CID 164620595

IUPACN-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C52H95N11O12/c1-16-17-18-19-20-21-39(65)61-50(10,11)47(73)55-29-43(69)60-38(25-34(8)9)46(72)62-51(12,13)48(74)54-26-40(66)53-27-41(67)59-37(24-33(6)7)45(71)63-52(14,15)49(75)56-28-42(68)58-36(23-32(4)5)44(70)57-35(30-64)22-31(2)3/h31-38,64H,16-30H2,1-15H3,(H,53,66)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,68)(H,59,67)(H,60,69)(H,61,65)(H,62,72)(H,63,71)/t35-,36-,37-,38-/m0/s1
InChIKeyJTKDHEMRVMUMTI-ZQWQDMLBSA-N
MW1066.40 g/mol
LogP0.61
Rot. Bonds36

About N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide

N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide (PubChem CID 164620595) has the molecular formula C52H95N11O12 and a molecular weight of 1066.40 g/mol. Its IUPAC name is N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
PubChem CID164620595
Molecular FormulaC52H95N11O12
Molecular Weight1066.40 g/mol
Exact Mass1065.72
IUPAC NameN-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
SMILESCCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C52H95N11O12/c1-16-17-18-19-20-21-39(65)61-50(10,11)47(73)55-29-43(69)60-38(25-34(8)9)46(72)62-51(12,13)48(74)54-26-40(66)53-27-41(67)59-37(24-33(6)7)45(71)63-52(14,15)49(75)56-28-42(68)58-36(23-32(4)5)44(70)57-35(30-64)22-31(2)3/h31-38,64H,16-30H2,1-15H3,(H,53,66)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,68)(H,59,67)(H,60,69)(H,61,65)(H,62,72)(H,63,71)/t35-,36-,37-,38-/m0/s1
InChIKeyJTKDHEMRVMUMTI-ZQWQDMLBSA-N
XLogP0.61
TPSA340.33 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.40
LogP ≤ 50.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide?
The IUPAC name of N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide (CID 164620595) is N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide.
What is the SMILES notation for N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide?
The canonical SMILES for N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide is CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide?
The InChIKey is JTKDHEMRVMUMTI-ZQWQDMLBSA-N. The full InChI is InChI=1S/C52H95N11O12/c1-16-17-18-19-20-21-39(65)61-50(10,11)47(73)55-29-43(69)60-38(25-34(8)9)46(72)62-51(12,13)48(74)54-26-40(66)53-27-41(67)59-37(24-33(6)7)45(71)63-52(14,15)49(75)56-28-42(68)58-36(23-32(4)5)44(70)57-35(30-64)22-31(2)3/h31-38,64H,16-30H2,1-15H3,(H,53,66)(H,54,74)(H,55,73)(H,56,75)(H,57,70)(H,58,68)(H,59,67)(H,60,69)(H,61,65)(H,62,72)(H,63,71)/t35-,36-,37-,38-/m0/s1.
What are the key properties of N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide?
N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide has a molecular weight of 1066.40 g/mol, XLogP of 0.61, 36 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide is sourced from PubChem (CID 164620595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).