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

C40H57N5O8 — CID 162643773

IUPACbenzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C40H57N5O8/c1-26(2)23-31(43-37(49)32-19-14-22-45(32)39(51)52-25-29-17-12-9-13-18-29)36(48)42-30(20-21-33(46)53-40(5,6)7)35(47)44-34(27(3)4)38(50)41-24-28-15-10-8-11-16-28/h8-13,15-18,26-27,30-32,34H,14,19-25H2,1-7H3,(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t30-,31-,32-,34-/m0/s1
InChIKeyYMJIARQIOZDGAY-SUGCFTRWSA-N
MW735.92 g/mol
LogP4.38
Rot. Bonds17

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

benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162643773) has the molecular formula C40H57N5O8 and a molecular weight of 735.92 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162643773
Molecular FormulaC40H57N5O8
Molecular Weight735.92 g/mol
Exact Mass735.42
IUPAC Namebenzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C40H57N5O8/c1-26(2)23-31(43-37(49)32-19-14-22-45(32)39(51)52-25-29-17-12-9-13-18-29)36(48)42-30(20-21-33(46)53-40(5,6)7)35(47)44-34(27(3)4)38(50)41-24-28-15-10-8-11-16-28/h8-13,15-18,26-27,30-32,34H,14,19-25H2,1-7H3,(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t30-,31-,32-,34-/m0/s1
InChIKeyYMJIARQIOZDGAY-SUGCFTRWSA-N
XLogP4.38
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.92
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-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)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162643773) is benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YMJIARQIOZDGAY-SUGCFTRWSA-N. The full InChI is InChI=1S/C40H57N5O8/c1-26(2)23-31(43-37(49)32-19-14-22-45(32)39(51)52-25-29-17-12-9-13-18-29)36(48)42-30(20-21-33(46)53-40(5,6)7)35(47)44-34(27(3)4)38(50)41-24-28-15-10-8-11-16-28/h8-13,15-18,26-27,30-32,34H,14,19-25H2,1-7H3,(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t30-,31-,32-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 735.92 g/mol, XLogP of 4.38, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162643773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).