[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate

C40H54N4O7 — CID 155517896

IUPAC[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1
InChIKeyHQHBNXAESHKMIQ-WUTGNFJJSA-N
MW702.89 g/mol
LogP4.22
Rot. Bonds18

About [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate

[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate (PubChem CID 155517896) has the molecular formula C40H54N4O7 and a molecular weight of 702.89 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
PubChem CID155517896
Molecular FormulaC40H54N4O7
Molecular Weight702.89 g/mol
Exact Mass702.40
IUPAC Name[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
SMILESCOC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1
InChIKeyHQHBNXAESHKMIQ-WUTGNFJJSA-N
XLogP4.22
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate (CID 155517896) is [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?
The InChIKey is HQHBNXAESHKMIQ-WUTGNFJJSA-N. The full InChI is InChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate?
[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate has a molecular weight of 702.89 g/mol, XLogP of 4.22, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate is sourced from PubChem (CID 155517896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).