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)

C88H122N10O10S2 — CID 160932040

IUPACbis(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)
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.C[NH+](C)CCO.C[NH+](C)CCO
InChIInChI=1S/2C40H50N4O4S.2C4H11NO/c2*1-5-25-6-10-27(11-7-25)28-14-16-29(17-15-28)31-21-41-36(42-22-31)30-12-8-26(9-13-30)20-33(38(46)44-23-32(24-44)39(47)48)43-37(45)34-18-19-35(49-34)40(2,3)4;2*1-5(2)3-4-6/h2*8-9,12-13,16,18-19,21-22,25,27-28,32-33H,5-7,10-11,14-15,17,20,23-24H2,1-4H3,(H,43,45)(H,47,48);2*6H,3-4H2,1-2H3/t2*25?,27?,28?,33-;;/m00../s1
InChIKeyZVDMZSMONXUYCC-KVZMRJBUSA-N
MW1544.14 g/mol
LogP9.15
Rot. Bonds24

About 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)

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) (PubChem CID 160932040) has the molecular formula C88H122N10O10S2 and a molecular weight of 1544.14 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID160932040
Molecular FormulaC88H122N10O10S2
Molecular Weight1544.14 g/mol
Exact Mass1542.88
IUPAC Namebis(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)
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.C[NH+](C)CCO.C[NH+](C)CCO
InChIInChI=1S/2C40H50N4O4S.2C4H11NO/c2*1-5-25-6-10-27(11-7-25)28-14-16-29(17-15-28)31-21-41-36(42-22-31)30-12-8-26(9-13-30)20-33(38(46)44-23-32(24-44)39(47)48)43-37(45)34-18-19-35(49-34)40(2,3)4;2*1-5(2)3-4-6/h2*8-9,12-13,16,18-19,21-22,25,27-28,32-33H,5-7,10-11,14-15,17,20,23-24H2,1-4H3,(H,43,45)(H,47,48);2*6H,3-4H2,1-2H3/t2*25?,27?,28?,33-;;/m00../s1
InChIKeyZVDMZSMONXUYCC-KVZMRJBUSA-N
XLogP9.15
TPSA279.98 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.14
LogP ≤ 59.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)[O-])C5)cc4)nc3)CC2)CC1.C[NH+](C)CCO.C[NH+](C)CCO.
What is the InChIKey of 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)?
The InChIKey is ZVDMZSMONXUYCC-KVZMRJBUSA-N. The full InChI is InChI=1S/2C40H50N4O4S.2C4H11NO/c2*1-5-25-6-10-27(11-7-25)28-14-16-29(17-15-28)31-21-41-36(42-22-31)30-12-8-26(9-13-30)20-33(38(46)44-23-32(24-44)39(47)48)43-37(45)34-18-19-35(49-34)40(2,3)4;2*1-5(2)3-4-6/h2*8-9,12-13,16,18-19,21-22,25,27-28,32-33H,5-7,10-11,14-15,17,20,23-24H2,1-4H3,(H,43,45)(H,47,48);2*6H,3-4H2,1-2H3/t2*25?,27?,28?,33-;;/m00../s1.
What are the key properties of 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)?
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) has a molecular weight of 1544.14 g/mol, XLogP of 9.15, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160932040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).