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

C27H42N6O8 — CID 56599151

IUPAC(3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C27H42N6O8/c1-14(2)4-18(24(40)33-27-9-16-5-17(10-27)8-26(7-16,13-27)25(28)41)32-21(36)12-29-20(35)11-30-23(39)19(6-22(37)38)31-15(3)34/h14,16-19H,4-13H2,1-3H3,(H2,28,41)(H,29,35)(H,30,39)(H,31,34)(H,32,36)(H,33,40)(H,37,38)/t16?,17?,18-,19-,26?,27?/m0/s1
InChIKeyLUJZBZPLIRWWGJ-ZKHAZHQOSA-N
MW578.67 g/mol
LogP-1.33
Rot. Bonds14

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

(3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 56599151) has the molecular formula C27H42N6O8 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 Name(3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID56599151
Molecular FormulaC27H42N6O8
Molecular Weight578.67 g/mol
Exact Mass578.31
IUPAC Name(3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C27H42N6O8/c1-14(2)4-18(24(40)33-27-9-16-5-17(10-27)8-26(7-16,13-27)25(28)41)32-21(36)12-29-20(35)11-30-23(39)19(6-22(37)38)31-15(3)34/h14,16-19H,4-13H2,1-3H3,(H2,28,41)(H,29,35)(H,30,39)(H,31,34)(H,32,36)(H,33,40)(H,37,38)/t16?,17?,18-,19-,26?,27?/m0/s1
InChIKeyLUJZBZPLIRWWGJ-ZKHAZHQOSA-N
XLogP-1.33
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 5-1.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 (3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 56599151) is (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 (3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 LUJZBZPLIRWWGJ-ZKHAZHQOSA-N. The full InChI is InChI=1S/C27H42N6O8/c1-14(2)4-18(24(40)33-27-9-16-5-17(10-27)8-26(7-16,13-27)25(28)41)32-21(36)12-29-20(35)11-30-23(39)19(6-22(37)38)31-15(3)34/h14,16-19H,4-13H2,1-3H3,(H2,28,41)(H,29,35)(H,30,39)(H,31,34)(H,32,36)(H,33,40)(H,37,38)/t16?,17?,18-,19-,26?,27?/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[2-[[2-[[(2S)-1-[(3-carbamoyl-1-adamantyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 578.67 g/mol, XLogP of -1.33, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[2-[[2-[[(2S)-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 56599151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).