(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride

C35H51ClN6O3S — CID 122479863

About (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride

(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride (PubChem CID 122479863) has the molecular formula C35H51ClN6O3S and a molecular weight of 671.35 g/mol. Its IUPAC name is (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride
• PubChem CID: 122479863
• Molecular Formula: C35H51ClN6O3S
• Molecular Weight: 671.35 g/mol
• Exact Mass: 670.34
• IUPAC Name: (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@@H](N)Cc2ccccc2)Cc2ccccc2)cs1.Cl
• InChI: InChI=1S/C35H50N6O3S.ClH/c1-26(2)34-38-31(25-45-34)24-40(3)35(43)39-32(16-17-41-18-20-44-21-19-41)33(42)37-30(23-28-12-8-5-9-13-28)15-14-29(36)22-27-10-6-4-7-11-27;/h4-13,25-26,29-30,32H,14-24,36H2,1-3H3,(H,37,42)(H,39,43);1H/t29-,30-,32+;/m1./s1
• InChIKey: FKXBCZAWZDCFQF-UTKDLUIOSA-N
• XLogP: 5.00
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride?

The IUPAC name of (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride (CID 122479863) is (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@@H](N)Cc2ccccc2)Cc2ccccc2)cs1.Cl.

What is the InChIKey of (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride?

The InChIKey is FKXBCZAWZDCFQF-UTKDLUIOSA-N. The full InChI is InChI=1S/C35H50N6O3S.ClH/c1-26(2)34-38-31(25-45-34)24-40(3)35(43)39-32(16-17-41-18-20-44-21-19-41)33(42)37-30(23-28-12-8-5-9-13-28)15-14-29(36)22-27-10-6-4-7-11-27;/h4-13,25-26,29-30,32H,14-24,36H2,1-3H3,(H,37,42)(H,39,43);1H/t29-,30-,32+;/m1./s1.

What are the key properties of (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride?

(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride has a molecular weight of 671.35 g/mol, XLogP of 5.00, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide;hydrochloride is sourced from PubChem (CID 122479863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).