methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate

C43H62N4O6 — CID 143023734

IUPACmethyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C
InChIInChI=1S/C43H62N4O6/c1-27(2)30(6)47-24-16-15-19-35(47)40(50)45-38(43(7,8)9)41(51)46(10)36(28(3)4)25-29(5)39(49)44-34(42(52)53-11)26-31-20-22-33(23-21-31)37(48)32-17-13-12-14-18-32/h12-14,17-18,20-23,25,27-28,30,34-36,38H,15-16,19,24,26H2,1-11H3,(H,44,49)(H,45,50)/b29-25+/t30?,34?,35?,36-,38?/m1/s1
InChIKeyTURDPPACSGTWBV-SAPPPZKYSA-N
MW730.99 g/mol
LogP5.98
Rot. Bonds15

About methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate

methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate (PubChem CID 143023734) has the molecular formula C43H62N4O6 and a molecular weight of 730.99 g/mol. Its IUPAC name is methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
PubChem CID143023734
Molecular FormulaC43H62N4O6
Molecular Weight730.99 g/mol
Exact Mass730.47
IUPAC Namemethyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C
InChIInChI=1S/C43H62N4O6/c1-27(2)30(6)47-24-16-15-19-35(47)40(50)45-38(43(7,8)9)41(51)46(10)36(28(3)4)25-29(5)39(49)44-34(42(52)53-11)26-31-20-22-33(23-21-31)37(48)32-17-13-12-14-18-32/h12-14,17-18,20-23,25,27-28,30,34-36,38H,15-16,19,24,26H2,1-11H3,(H,44,49)(H,45,50)/b29-25+/t30?,34?,35?,36-,38?/m1/s1
InChIKeyTURDPPACSGTWBV-SAPPPZKYSA-N
XLogP5.98
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.99
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
CID 163768648
methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 90964733
methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 91466162
(4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123824537
methyl (2S)-2-[[2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate
CID 123249215
methyl (2S)-2-[[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]amino]-3-phenylpropanoate
CID 58649898
methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 90956548
ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123346236
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747
(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide
CID 59234413
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265478
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate (CID 143023734) is methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate is COC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C.
What is the InChIKey of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?
The InChIKey is TURDPPACSGTWBV-SAPPPZKYSA-N. The full InChI is InChI=1S/C43H62N4O6/c1-27(2)30(6)47-24-16-15-19-35(47)40(50)45-38(43(7,8)9)41(51)46(10)36(28(3)4)25-29(5)39(49)44-34(42(52)53-11)26-31-20-22-33(23-21-31)37(48)32-17-13-12-14-18-32/h12-14,17-18,20-23,25,27-28,30,34-36,38H,15-16,19,24,26H2,1-11H3,(H,44,49)(H,45,50)/b29-25+/t30?,34?,35?,36-,38?/m1/s1.
What are the key properties of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?
methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate has a molecular weight of 730.99 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate is sourced from PubChem (CID 143023734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).