tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate

C33H53N3O7 — CID 67921527

IUPACtert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate
SMILESCCN(CC)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N3O7/c1-10-36(11-2)30(40)34-22-24(27(37)42-31(3,4)5)21-33(18-12-13-19-33)29(39)35-26(28(38)43-32(6,7)8)20-23-14-16-25(41-9)17-15-23/h14-17,24,26H,10-13,18-22H2,1-9H3,(H,34,40)(H,35,39)/t24-,26-/m0/s1
InChIKeyKYJSOOQIJULWPZ-AHWVRZQESA-N
MW603.80 g/mol
LogP5.02
Rot. Bonds13

About tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate

tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate (PubChem CID 67921527) has the molecular formula C33H53N3O7 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate
PubChem CID67921527
Molecular FormulaC33H53N3O7
Molecular Weight603.80 g/mol
Exact Mass603.39
IUPAC Nametert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate
SMILESCCN(CC)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N3O7/c1-10-36(11-2)30(40)34-22-24(27(37)42-31(3,4)5)21-33(18-12-13-19-33)29(39)35-26(28(38)43-32(6,7)8)20-23-14-16-25(41-9)17-15-23/h14-17,24,26H,10-13,18-22H2,1-9H3,(H,34,40)(H,35,39)/t24-,26-/m0/s1
InChIKeyKYJSOOQIJULWPZ-AHWVRZQESA-N
XLogP5.02
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate with MolForge

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
CID 54011296
tert-butyl 4-(4-hydroxypiperidin-1-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
CID 54272864
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10598176
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate (CID 67921527) is tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate is CCN(CC)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate?
The InChIKey is KYJSOOQIJULWPZ-AHWVRZQESA-N. The full InChI is InChI=1S/C33H53N3O7/c1-10-36(11-2)30(40)34-22-24(27(37)42-31(3,4)5)21-33(18-12-13-19-33)29(39)35-26(28(38)43-32(6,7)8)20-23-14-16-25(41-9)17-15-23/h14-17,24,26H,10-13,18-22H2,1-9H3,(H,34,40)(H,35,39)/t24-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate?
tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate has a molecular weight of 603.80 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(diethylcarbamoylamino)methyl]-3-[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]propanoate is sourced from PubChem (CID 67921527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).