(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium

C37H56N5O9Tb- — CID 170620952

IUPAC(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium
SMILESCc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/C(C)(C)CN3CCOCC3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)c1.[Tb]
InChIInChI=1S/C37H56N5O9.Tb/c1-30-5-4-6-31(23-30)33-26-42(36(45)32(25-38)24-37(2,3)28-41-9-13-48-14-10-41)27-34(33)35(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-29-43;/h4-6,23-24,33-34H,7-22,26-28H2,1-3H3,(H,39,43)(H,40,44);/q-1;/b32-24+;/t33-,34+;/m0./s1
InChIKeyCHWPCIDRIKCSDW-NFEINZCLSA-N
MW873.81 g/mol
LogP1.20
Rot. Bonds25

About (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium

(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium (PubChem CID 170620952) has the molecular formula C37H56N5O9Tb- and a molecular weight of 873.81 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium.

Molecular Properties

Compound Name(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium
PubChem CID170620952
Molecular FormulaC37H56N5O9Tb-
Molecular Weight873.81 g/mol
Exact Mass873.33
IUPAC Name(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium
SMILESCc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/C(C)(C)CN3CCOCC3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)c1.[Tb]
InChIInChI=1S/C37H56N5O9.Tb/c1-30-5-4-6-31(23-30)33-26-42(36(45)32(25-38)24-37(2,3)28-41-9-13-48-14-10-41)27-34(33)35(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-29-43;/h4-6,23-24,33-34H,7-22,26-28H2,1-3H3,(H,39,43)(H,40,44);/q-1;/b32-24+;/t33-,34+;/m0./s1
InChIKeyCHWPCIDRIKCSDW-NFEINZCLSA-N
XLogP1.20
TPSA160.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium?
The IUPAC name of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium (CID 170620952) is (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium.
What is the SMILES notation for (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium?
The canonical SMILES for (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium is Cc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/C(C)(C)CN3CCOCC3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)c1.[Tb].
What is the InChIKey of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium?
The InChIKey is CHWPCIDRIKCSDW-NFEINZCLSA-N. The full InChI is InChI=1S/C37H56N5O9.Tb/c1-30-5-4-6-31(23-30)33-26-42(36(45)32(25-38)24-37(2,3)28-41-9-13-48-14-10-41)27-34(33)35(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-29-43;/h4-6,23-24,33-34H,7-22,26-28H2,1-3H3,(H,39,43)(H,40,44);/q-1;/b32-24+;/t33-,34+;/m0./s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium?
(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium has a molecular weight of 873.81 g/mol, XLogP of 1.20, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(3-methylphenyl)-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide;terbium is sourced from PubChem (CID 170620952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).