benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C34H53N5O8 — CID 162667371

IUPACbenzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H53N5O8/c1-21(2)19-25(37-31(43)26-15-12-18-39(26)33(45)46-20-23-13-10-9-11-14-23)30(42)36-24(16-17-27(40)47-34(5,6)7)29(41)38-28(22(3)4)32(44)35-8/h9-11,13-14,21-22,24-26,28H,12,15-20H2,1-8H3,(H,35,44)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,28-/m0/s1
InChIKeyLHHYFPAMSHAUJK-OBXRUURASA-N
MW659.83 g/mol
LogP2.81
Rot. Bonds15

About benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162667371) has the molecular formula C34H53N5O8 and a molecular weight of 659.83 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162667371
Molecular FormulaC34H53N5O8
Molecular Weight659.83 g/mol
Exact Mass659.39
IUPAC Namebenzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H53N5O8/c1-21(2)19-25(37-31(43)26-15-12-18-39(26)33(45)46-20-23-13-10-9-11-14-23)30(42)36-24(16-17-27(40)47-34(5,6)7)29(41)38-28(22(3)4)32(44)35-8/h9-11,13-14,21-22,24-26,28H,12,15-20H2,1-8H3,(H,35,44)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,28-/m0/s1
InChIKeyLHHYFPAMSHAUJK-OBXRUURASA-N
XLogP2.81
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162667371) is benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LHHYFPAMSHAUJK-OBXRUURASA-N. The full InChI is InChI=1S/C34H53N5O8/c1-21(2)19-25(37-31(43)26-15-12-18-39(26)33(45)46-20-23-13-10-9-11-14-23)30(42)36-24(16-17-27(40)47-34(5,6)7)29(41)38-28(22(3)4)32(44)35-8/h9-11,13-14,21-22,24-26,28H,12,15-20H2,1-8H3,(H,35,44)(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 659.83 g/mol, XLogP of 2.81, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162667371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).