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

C36H54N4O9 — CID 162648922

IUPACbenzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=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/C36H54N4O9/c1-9-20-47-34(45)30(24(4)5)39-31(42)26(17-18-29(41)49-36(6,7)8)37-32(43)27(21-23(2)3)38-33(44)28-16-13-19-40(28)35(46)48-22-25-14-11-10-12-15-25/h9-12,14-15,23-24,26-28,30H,1,13,16-22H2,2-8H3,(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,30-/m0/s1
InChIKeyHNRZCSUSVOVMCI-NUISNXNRSA-N
MW686.85 g/mol
LogP3.80
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-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 162648922) has the molecular formula C36H54N4O9 and a molecular weight of 686.85 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162648922
Molecular FormulaC36H54N4O9
Molecular Weight686.85 g/mol
Exact Mass686.39
IUPAC Namebenzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=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/C36H54N4O9/c1-9-20-47-34(45)30(24(4)5)39-31(42)26(17-18-29(41)49-36(6,7)8)37-32(43)27(21-23(2)3)38-33(44)28-16-13-19-40(28)35(46)48-22-25-14-11-10-12-15-25/h9-12,14-15,23-24,26-28,30H,1,13,16-22H2,2-8H3,(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,30-/m0/s1
InChIKeyHNRZCSUSVOVMCI-NUISNXNRSA-N
XLogP3.80
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162648922) is benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=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-oxo-1-prop-2-enoxybutan-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 HNRZCSUSVOVMCI-NUISNXNRSA-N. The full InChI is InChI=1S/C36H54N4O9/c1-9-20-47-34(45)30(24(4)5)39-31(42)26(17-18-29(41)49-36(6,7)8)37-32(43)27(21-23(2)3)38-33(44)28-16-13-19-40(28)35(46)48-22-25-14-11-10-12-15-25/h9-12,14-15,23-24,26-28,30H,1,13,16-22H2,2-8H3,(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-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-oxo-1-prop-2-enoxybutan-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 686.85 g/mol, XLogP of 3.80, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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-oxo-1-prop-2-enoxybutan-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 162648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).