(2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride

C40H60ClN5O8 — CID 171394493

About (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride

(2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride (PubChem CID 171394493) has the molecular formula C40H60ClN5O8 and a molecular weight of 774.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride
• PubChem CID: 171394493
• Molecular Formula: C40H60ClN5O8
• Molecular Weight: 774.40 g/mol
• Exact Mass: 773.41
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@](C)(O)CO.Cl
• InChI: InChI=1S/C40H59N5O8.ClH/c1-27(2)22-32(36(48)40(5,52)26-46)42-39(51)34(24-30-14-10-7-11-15-30)44-38(50)33(23-28(3)4)43-37(49)31(17-16-29-12-8-6-9-13-29)41-35(47)25-45-18-20-53-21-19-45;/h6-15,27-28,31-34,46,52H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50);1H/t31-,32-,33-,34-,40-;/m0./s1
• InChIKey: NJLKZVIUVGWHAL-IQOTYCAFSA-N
• XLogP: 1.96
• TPSA: 186.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.40
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride (CID 171394493) is (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@](C)(O)CO.Cl.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride?

The InChIKey is NJLKZVIUVGWHAL-IQOTYCAFSA-N. The full InChI is InChI=1S/C40H59N5O8.ClH/c1-27(2)22-32(36(48)40(5,52)26-46)42-39(51)34(24-30-14-10-7-11-15-30)44-38(50)33(23-28(3)4)43-37(49)31(17-16-29-12-8-6-9-13-29)41-35(47)25-45-18-20-53-21-19-45;/h6-15,27-28,31-34,46,52H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50);1H/t31-,32-,33-,34-,40-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride?

(2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride has a molecular weight of 774.40 g/mol, XLogP of 1.96, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 171394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).