benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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

C37H59N5O8 — CID 162667007

IUPACbenzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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
SMILESCCN(CC)C(=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/C37H59N5O8/c1-10-41(11-2)35(47)31(25(5)6)40-32(44)27(19-20-30(43)50-37(7,8)9)38-33(45)28(22-24(3)4)39-34(46)29-18-15-21-42(29)36(48)49-23-26-16-13-12-14-17-26/h12-14,16-17,24-25,27-29,31H,10-11,15,18-23H2,1-9H3,(H,38,45)(H,39,46)(H,40,44)/t27-,28-,29-,31-/m0/s1
InChIKeyDQJMQXQVHPTSBT-KECWCRPSSA-N
MW701.91 g/mol
LogP3.93
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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-(diethylamino)-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 162667007) has the molecular formula C37H59N5O8 and a molecular weight of 701.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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-(diethylamino)-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 CID162667007
Molecular FormulaC37H59N5O8
Molecular Weight701.91 g/mol
Exact Mass701.44
IUPAC Namebenzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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
SMILESCCN(CC)C(=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/C37H59N5O8/c1-10-41(11-2)35(47)31(25(5)6)40-32(44)27(19-20-30(43)50-37(7,8)9)38-33(45)28(22-24(3)4)39-34(46)29-18-15-21-42(29)36(48)49-23-26-16-13-12-14-17-26/h12-14,16-17,24-25,27-29,31H,10-11,15,18-23H2,1-9H3,(H,38,45)(H,39,46)(H,40,44)/t27-,28-,29-,31-/m0/s1
InChIKeyDQJMQXQVHPTSBT-KECWCRPSSA-N
XLogP3.93
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.91
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 162667007) is benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 CCN(CC)C(=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)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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 DQJMQXQVHPTSBT-KECWCRPSSA-N. The full InChI is InChI=1S/C37H59N5O8/c1-10-41(11-2)35(47)31(25(5)6)40-32(44)27(19-20-30(43)50-37(7,8)9)38-33(45)28(22-24(3)4)39-34(46)29-18-15-21-42(29)36(48)49-23-26-16-13-12-14-17-26/h12-14,16-17,24-25,27-29,31H,10-11,15,18-23H2,1-9H3,(H,38,45)(H,39,46)(H,40,44)/t27-,28-,29-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-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-(diethylamino)-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 701.91 g/mol, XLogP of 3.93, 17 rotatable bonds, 3 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-(diethylamino)-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 162667007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).