N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide

C30H49N3O5 — CID 15172740

About N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide

N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide (PubChem CID 15172740) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide
• PubChem CID: 15172740
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C30H49N3O5/c1-21(2)18-27(34)28(35)25(19-23-10-6-4-7-11-23)32-29(36)22(3)31-26(20-24-12-8-5-9-13-24)30(37)33-14-16-38-17-15-33/h5,8-9,12-13,21-23,25-28,31,34-35H,4,6-7,10-11,14-20H2,1-3H3,(H,32,36)/t22?,25-,26-,27-,28+/m0/s1
• InChIKey: FXDUGRSXXWXCQP-XFQWNMJESA-N
• XLogP: 2.66
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide?

The IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide (CID 15172740) is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide.

What is the SMILES notation for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide?

The canonical SMILES for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(C)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1.

What is the InChIKey of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide?

The InChIKey is FXDUGRSXXWXCQP-XFQWNMJESA-N. The full InChI is InChI=1S/C30H49N3O5/c1-21(2)18-27(34)28(35)25(19-23-10-6-4-7-11-23)32-29(36)22(3)31-26(20-24-12-8-5-9-13-24)30(37)33-14-16-38-17-15-33/h5,8-9,12-13,21-23,25-28,31,34-35H,4,6-7,10-11,14-20H2,1-3H3,(H,32,36)/t22?,25-,26-,27-,28+/m0/s1.

What are the key properties of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide?

N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide has a molecular weight of 531.74 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanamide is sourced from PubChem (CID 15172740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).