3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C36H54N6O8 — CID 123886719

IUPAC3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C36H54N6O8/c1-19(2)3-25(31(48)42-36-14-23-7-24(15-36)13-35(12-23,18-36)32(37)49)40-28(44)17-38-27(43)16-39-30(47)26(8-29(45)46)41-33(50)34-9-20-4-21(10-34)6-22(5-20)11-34/h19-26H,3-18H2,1-2H3,(H2,37,49)(H,38,43)(H,39,47)(H,40,44)(H,41,50)(H,42,48)(H,45,46)
InChIKeyBPPNECRHMAYRMU-UHFFFAOYSA-N
MW698.86 g/mol
LogP0.87
Rot. Bonds15

About 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 123886719) has the molecular formula C36H54N6O8 and a molecular weight of 698.86 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID123886719
Molecular FormulaC36H54N6O8
Molecular Weight698.86 g/mol
Exact Mass698.40
IUPAC Name3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C36H54N6O8/c1-19(2)3-25(31(48)42-36-14-23-7-24(15-36)13-35(12-23,18-36)32(37)49)40-28(44)17-38-27(43)16-39-30(47)26(8-29(45)46)41-33(50)34-9-20-4-21(10-34)6-22(5-20)11-34/h19-26H,3-18H2,1-2H3,(H2,37,49)(H,38,43)(H,39,47)(H,40,44)(H,41,50)(H,42,48)(H,45,46)
InChIKeyBPPNECRHMAYRMU-UHFFFAOYSA-N
XLogP0.87
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 50.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 123886719) is 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is BPPNECRHMAYRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O8/c1-19(2)3-25(31(48)42-36-14-23-7-24(15-36)13-35(12-23,18-36)32(37)49)40-28(44)17-38-27(43)16-39-30(47)26(8-29(45)46)41-33(50)34-9-20-4-21(10-34)6-22(5-20)11-34/h19-26H,3-18H2,1-2H3,(H2,37,49)(H,38,43)(H,39,47)(H,40,44)(H,41,50)(H,42,48)(H,45,46).
What are the key properties of 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 698.86 g/mol, XLogP of 0.87, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-4-[[2-[[2-[[1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123886719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).