2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

C38H43N9O6 — CID 59969855

IUPAC2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4cccnc4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1
InChIInChI=1S/C38H43N9O6/c1-24-18-27-19-28(12-14-32(27)53-24)42-38(44-35(50)26-11-13-30(40-21-26)36(51)45(2)3)43-31-10-4-5-16-46(37(31)52)23-33(48)47-17-7-9-29(47)22-41-34(49)25-8-6-15-39-20-25/h6,8,11-15,18-21,29,31H,4-5,7,9-10,16-17,22-23H2,1-3H3,(H,41,49)(H2,42,43,44,50)/t29-,31+/m1/s1
InChIKeyYVOGCVUKAXTCGK-VEEOACQBSA-N
MW721.82 g/mol
LogP3.23
Rot. Bonds9

About 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (PubChem CID 59969855) has the molecular formula C38H43N9O6 and a molecular weight of 721.82 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
PubChem CID59969855
Molecular FormulaC38H43N9O6
Molecular Weight721.82 g/mol
Exact Mass721.33
IUPAC Name2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4cccnc4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1
InChIInChI=1S/C38H43N9O6/c1-24-18-27-19-28(12-14-32(27)53-24)42-38(44-35(50)26-11-13-30(40-21-26)36(51)45(2)3)43-31-10-4-5-16-46(37(31)52)23-33(48)47-17-7-9-29(47)22-41-34(49)25-8-6-15-39-20-25/h6,8,11-15,18-21,29,31H,4-5,7,9-10,16-17,22-23H2,1-3H3,(H,41,49)(H2,42,43,44,50)/t29-,31+/m1/s1
InChIKeyYVOGCVUKAXTCGK-VEEOACQBSA-N
XLogP3.23
TPSA182.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.82
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide (CID 59969855) is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CNC(=O)c4cccnc4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.
What is the InChIKey of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?
The InChIKey is YVOGCVUKAXTCGK-VEEOACQBSA-N. The full InChI is InChI=1S/C38H43N9O6/c1-24-18-27-19-28(12-14-32(27)53-24)42-38(44-35(50)26-11-13-30(40-21-26)36(51)45(2)3)43-31-10-4-5-16-46(37(31)52)23-33(48)47-17-7-9-29(47)22-41-34(49)25-8-6-15-39-20-25/h6,8,11-15,18-21,29,31H,4-5,7,9-10,16-17,22-23H2,1-3H3,(H,41,49)(H2,42,43,44,50)/t29-,31+/m1/s1.
What are the key properties of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide?
2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide has a molecular weight of 721.82 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[2-oxo-2-[(2R)-2-[(pyridine-3-carbonylamino)methyl]pyrrolidin-1-yl]ethyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 59969855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).