methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate

C39H74N4O7 — CID 139176977

IUPACmethyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate
SMILESCOC(=O)CC[C@H](CC(C)C)NC(=O)CCC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H74N4O7/c1-26(2)22-30(14-13-15-34(44)41-32(24-28(5)6)18-21-37(47)49-12)40-35(45)19-16-31(23-27(3)4)42-36(46)20-17-33(25-29(7)8)43-38(48)50-39(9,10)11/h26-33H,13-25H2,1-12H3,(H,40,45)(H,41,44)(H,42,46)(H,43,48)/t30-,31-,32-,33-/m1/s1
InChIKeyKCCLIMAWAKWBMO-XEXPGFJZSA-N
MW711.04 g/mol
LogP7.20
Rot. Bonds25

About methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate

methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate (PubChem CID 139176977) has the molecular formula C39H74N4O7 and a molecular weight of 711.04 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate
PubChem CID139176977
Molecular FormulaC39H74N4O7
Molecular Weight711.04 g/mol
Exact Mass710.56
IUPAC Namemethyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate
SMILESCOC(=O)CC[C@H](CC(C)C)NC(=O)CCC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H74N4O7/c1-26(2)22-30(14-13-15-34(44)41-32(24-28(5)6)18-21-37(47)49-12)40-35(45)19-16-31(23-27(3)4)42-36(46)20-17-33(25-29(7)8)43-38(48)50-39(9,10)11/h26-33H,13-25H2,1-12H3,(H,40,45)(H,41,44)(H,42,46)(H,43,48)/t30-,31-,32-,33-/m1/s1
InChIKeyKCCLIMAWAKWBMO-XEXPGFJZSA-N
XLogP7.20
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate?
The IUPAC name of methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate (CID 139176977) is methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate.
What is the SMILES notation for methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate?
The canonical SMILES for methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate is COC(=O)CC[C@H](CC(C)C)NC(=O)CCC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)CC[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate?
The InChIKey is KCCLIMAWAKWBMO-XEXPGFJZSA-N. The full InChI is InChI=1S/C39H74N4O7/c1-26(2)22-30(14-13-15-34(44)41-32(24-28(5)6)18-21-37(47)49-12)40-35(45)19-16-31(23-27(3)4)42-36(46)20-17-33(25-29(7)8)43-38(48)50-39(9,10)11/h26-33H,13-25H2,1-12H3,(H,40,45)(H,41,44)(H,42,46)(H,43,48)/t30-,31-,32-,33-/m1/s1.
What are the key properties of methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate?
methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate has a molecular weight of 711.04 g/mol, XLogP of 7.20, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-[[(5R)-7-methyl-5-[[(4R)-6-methyl-4-[[(4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]heptanoyl]amino]octanoyl]amino]heptanoate is sourced from PubChem (CID 139176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).