tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate

C78H102N8O8 — CID 160788848

IUPACtert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](N)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)OCc5ccccc5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H54N4O5.C35H48N4O3/c1-5-29-11-15-32(16-12-29)33-19-21-34(22-20-33)36-24-44-39(45-25-36)35-17-13-30(14-18-35)23-38(46-42(50)51-28-31-9-7-6-8-10-31)40(48)47-26-37(27-47)41(49)52-43(2,3)4;1-5-23-6-10-25(11-7-23)26-14-16-27(17-15-26)29-19-37-32(38-20-29)28-12-8-24(9-13-28)18-31(36)33(40)39-21-30(22-39)34(41)42-35(2,3)4/h6-10,13-14,17-18,21,24-25,29,32-33,37-38H,5,11-12,15-16,19-20,22-23,26-28H2,1-4H3,(H,46,50);8-9,12-13,16,19-20,23,25-26,30-31H,5-7,10-11,14-15,17-18,21-22,36H2,1-4H3/t29?,32?,33?,38-;23?,25?,26?,31-/m00/s1
InChIKeySBOOZEHGKUANGO-BBGOJOKISA-N
MW1279.72 g/mol
LogP14.39
Rot. Bonds19

About tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate

tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate (PubChem CID 160788848) has the molecular formula C78H102N8O8 and a molecular weight of 1279.72 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
PubChem CID160788848
Molecular FormulaC78H102N8O8
Molecular Weight1279.72 g/mol
Exact Mass1278.78
IUPAC Nametert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](N)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)OCc5ccccc5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H54N4O5.C35H48N4O3/c1-5-29-11-15-32(16-12-29)33-19-21-34(22-20-33)36-24-44-39(45-25-36)35-17-13-30(14-18-35)23-38(46-42(50)51-28-31-9-7-6-8-10-31)40(48)47-26-37(27-47)41(49)52-43(2,3)4;1-5-23-6-10-25(11-7-23)26-14-16-27(17-15-26)29-19-37-32(38-20-29)28-12-8-24(9-13-28)18-31(36)33(40)39-21-30(22-39)34(41)42-35(2,3)4/h6-10,13-14,17-18,21,24-25,29,32-33,37-38H,5,11-12,15-16,19-20,22-23,26-28H2,1-4H3,(H,46,50);8-9,12-13,16,19-20,23,25-26,30-31H,5-7,10-11,14-15,17-18,21-22,36H2,1-4H3/t29?,32?,33?,38-;23?,25?,26?,31-/m00/s1
InChIKeySBOOZEHGKUANGO-BBGOJOKISA-N
XLogP14.39
TPSA209.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.72
LogP ≤ 514.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate with MolForge

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Related Compounds

1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid
CID 118894881
tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
CID 155084869
1-[(2S)-2-[(2-tert-butylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 118894820
bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate);bis(2-hydroxyethyl(dimethyl)azanium)
CID 160932040
1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 122642360
tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate
CID 155084844
tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 155084817
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 158521466
tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate
CID 142464079
tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
CID 131749112
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
CID 70099178
1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 145005870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate (CID 160788848) is tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate is CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](N)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)OCc5ccccc5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?
The InChIKey is SBOOZEHGKUANGO-BBGOJOKISA-N. The full InChI is InChI=1S/C43H54N4O5.C35H48N4O3/c1-5-29-11-15-32(16-12-29)33-19-21-34(22-20-33)36-24-44-39(45-25-36)35-17-13-30(14-18-35)23-38(46-42(50)51-28-31-9-7-6-8-10-31)40(48)47-26-37(27-47)41(49)52-43(2,3)4;1-5-23-6-10-25(11-7-23)26-14-16-27(17-15-26)29-19-37-32(38-20-29)28-12-8-24(9-13-28)18-31(36)33(40)39-21-30(22-39)34(41)42-35(2,3)4/h6-10,13-14,17-18,21,24-25,29,32-33,37-38H,5,11-12,15-16,19-20,22-23,26-28H2,1-4H3,(H,46,50);8-9,12-13,16,19-20,23,25-26,30-31H,5-7,10-11,14-15,17-18,21-22,36H2,1-4H3/t29?,32?,33?,38-;23?,25?,26?,31-/m00/s1.
What are the key properties of tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?
tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate has a molecular weight of 1279.72 g/mol, XLogP of 14.39, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 160788848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).