azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone

C28H38N4O4 — CID 11060090

IUPACazepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCCCC1
InChIInChI=1S/C28H38N4O4/c33-25(31-18-8-12-23(31)27(35)29-14-3-1-2-4-15-29)21-10-7-11-22(20-21)26(34)32-19-9-13-24(32)28(36)30-16-5-6-17-30/h7,10-11,20,23-24H,1-6,8-9,12-19H2/t23-,24-/m0/s1
InChIKeyFWLSKPGEQDJXHS-ZEQRLZLVSA-N
MW494.64 g/mol
LogP2.92
Rot. Bonds4

About azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone

azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone (PubChem CID 11060090) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
PubChem CID11060090
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameazepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCCCC1
InChIInChI=1S/C28H38N4O4/c33-25(31-18-8-12-23(31)27(35)29-14-3-1-2-4-15-29)21-10-7-11-22(20-21)26(34)32-19-9-13-24(32)28(36)30-16-5-6-17-30/h7,10-11,20,23-24H,1-6,8-9,12-19H2/t23-,24-/m0/s1
InChIKeyFWLSKPGEQDJXHS-ZEQRLZLVSA-N
XLogP2.92
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone (CID 11060090) is azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
The InChIKey is FWLSKPGEQDJXHS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N4O4/c33-25(31-18-8-12-23(31)27(35)29-14-3-1-2-4-15-29)21-10-7-11-22(20-21)26(34)32-19-9-13-24(32)28(36)30-16-5-6-17-30/h7,10-11,20,23-24H,1-6,8-9,12-19H2/t23-,24-/m0/s1.
What are the key properties of azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone?
azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone has a molecular weight of 494.64 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11060090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).