(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

About (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 70877627) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name	(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID	70877627
Molecular Formula	C32H35N7O
Molecular Weight	533.68 g/mol
Exact Mass	533.29
IUPAC Name	(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILES	CC[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
InChI	InChI=1S/C32H35N7O/c1-2-25(33)32(40)39-18-4-6-29(39)31-36-20-28(38-31)24-15-11-22(12-16-24)8-7-21-9-13-23(14-10-21)27-19-35-30(37-27)26-5-3-17-34-26/h9-16,19-20,25-26,29,34H,2-6,17-18,33H2,1H3,(H,35,37)(H,36,38)/t25-,26-,29-/m0/s1
InChIKey	OIVYGBRWIJUNJJ-ZEZDXWPOSA-N
XLogP	4.69
TPSA	115.72 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 70877627) is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is OIVYGBRWIJUNJJ-ZEZDXWPOSA-N. The full InChI is InChI=1S/C32H35N7O/c1-2-25(33)32(40)39-18-4-6-29(39)31-36-20-28(38-31)24-15-11-22(12-16-24)8-7-21-9-13-23(14-10-21)27-19-35-30(37-27)26-5-3-17-34-26/h9-16,19-20,25-26,29,34H,2-6,17-18,33H2,1H3,(H,35,37)(H,36,38)/t25-,26-,29-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 533.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 70877627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).