tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate

C39H48N4O9 — CID 70057550

IUPACtert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)C2(CCCNC(=O)OCc3ccccc3)NCCN(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C39H48N4O9/c1-38(2,3)52-33(44)25-43-23-22-41-39(35(43)46,20-11-21-40-36(47)50-26-29-12-7-5-8-13-29)34(45)32(24-28-16-18-31(49-4)19-17-28)42-37(48)51-27-30-14-9-6-10-15-30/h5-10,12-19,32,41H,11,20-27H2,1-4H3,(H,40,47)(H,42,48)
InChIKeyBXYMCZNLAAJJSH-UHFFFAOYSA-N
MW716.83 g/mol
LogP4.32
Rot. Bonds16

About tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate

tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate (PubChem CID 70057550) has the molecular formula C39H48N4O9 and a molecular weight of 716.83 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate
PubChem CID70057550
Molecular FormulaC39H48N4O9
Molecular Weight716.83 g/mol
Exact Mass716.34
IUPAC Nametert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)C2(CCCNC(=O)OCc3ccccc3)NCCN(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C39H48N4O9/c1-38(2,3)52-33(44)25-43-23-22-41-39(35(43)46,20-11-21-40-36(47)50-26-29-12-7-5-8-13-29)34(45)32(24-28-16-18-31(49-4)19-17-28)42-37(48)51-27-30-14-9-6-10-15-30/h5-10,12-19,32,41H,11,20-27H2,1-4H3,(H,40,47)(H,42,48)
InChIKeyBXYMCZNLAAJJSH-UHFFFAOYSA-N
XLogP4.32
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.83
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[(2S)-2-(butylamino)-3-(4-hydroxyphenyl)propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 70051178
2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
CID 19361526
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 118691145
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate (CID 70057550) is tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate is COc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)C2(CCCNC(=O)OCc3ccccc3)NCCN(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate?
The InChIKey is BXYMCZNLAAJJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O9/c1-38(2,3)52-33(44)25-43-23-22-41-39(35(43)46,20-11-21-40-36(47)50-26-29-12-7-5-8-13-29)34(45)32(24-28-16-18-31(49-4)19-17-28)42-37(48)51-27-30-14-9-6-10-15-30/h5-10,12-19,32,41H,11,20-27H2,1-4H3,(H,40,47)(H,42,48).
What are the key properties of tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate?
tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate has a molecular weight of 716.83 g/mol, XLogP of 4.32, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 70057550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).