(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide

About (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide

(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide (PubChem CID 70877666) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide.

Molecular Properties

Compound Name	(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide
PubChem CID	70877666
Molecular Formula	C31H35N7O
Molecular Weight	521.67 g/mol
Exact Mass	521.29
IUPAC Name	(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide
SMILES	CC(C)[C@H](N)C(=O)N[C@@H](C)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1
InChI	InChI=1S/C31H35N7O/c1-19(2)28(32)31(39)36-20(3)29-34-17-26(37-29)23-12-8-21(9-13-23)6-7-22-10-14-24(15-11-22)27-18-35-30(38-27)25-5-4-16-33-25/h8-15,17-20,25,28,33H,4-5,16,32H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t20-,25-,28-/m0/s1
InChIKey	SNKCZSWBYCWWFX-ATZAZFCXSA-N
XLogP	4.45
TPSA	124.51 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
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-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide?

The IUPAC name of (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide (CID 70877666) is (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide.

What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide?

The canonical SMILES for (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide is CC(C)[C@H](N)C(=O)N[C@@H](C)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide?

The InChIKey is SNKCZSWBYCWWFX-ATZAZFCXSA-N. The full InChI is InChI=1S/C31H35N7O/c1-19(2)28(32)31(39)36-20(3)29-34-17-26(37-29)23-12-8-21(9-13-23)6-7-22-10-14-24(15-11-22)27-18-35-30(38-27)25-5-4-16-33-25/h8-15,17-20,25,28,33H,4-5,16,32H2,1-3H3,(H,34,37)(H,35,38)(H,36,39)/t20-,25-,28-/m0/s1.

What are the key properties of (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide?

(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide has a molecular weight of 521.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 70877666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).