(2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate

C39H56N6O10 — CID 161498014

About (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate

(2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 161498014) has the molecular formula C39H56N6O10 and a molecular weight of 768.91 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• PubChem CID: 161498014
• Molecular Formula: C39H56N6O10
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.41
• IUPAC Name: (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• SMILES: CC(C)[C@H](N)C(=O)C[C@@H](C)C(=O)Nc1ccc(CO)cc1.COC(=O)/C=C\C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(C)C
• InChI: InChI=1S/C23H32N4O7.C16H24N2O3/c1-14(2)21(27-19(30)11-12-24-18(29)9-10-20(31)34-4)23(33)25-15(3)22(32)26-17-7-5-16(13-28)6-8-17;1-10(2)15(17)14(20)8-11(3)16(21)18-13-6-4-12(9-19)5-7-13/h5-10,14-15,21,28H,11-13H2,1-4H3,(H,24,29)(H,25,33)(H,26,32)(H,27,30);4-7,10-11,15,19H,8-9,17H2,1-3H3,(H,18,21)/b10-9-;/t15-,21-;11-,15+/m01/s1
• InChIKey: WGLVKVBYCQCEBL-CQSDKUIHSA-N
• XLogP: 1.69
• TPSA: 255.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The IUPAC name of (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 161498014) is (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The canonical SMILES for (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate is CC(C)[C@H](N)C(=O)C[C@@H](C)C(=O)Nc1ccc(CO)cc1.COC(=O)/C=C\C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(C)C.

What is the InChIKey of (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The InChIKey is WGLVKVBYCQCEBL-CQSDKUIHSA-N. The full InChI is InChI=1S/C23H32N4O7.C16H24N2O3/c1-14(2)21(27-19(30)11-12-24-18(29)9-10-20(31)34-4)23(33)25-15(3)22(32)26-17-7-5-16(13-28)6-8-17;1-10(2)15(17)14(20)8-11(3)16(21)18-13-6-4-12(9-19)5-7-13/h5-10,14-15,21,28H,11-13H2,1-4H3,(H,24,29)(H,25,33)(H,26,32)(H,27,30);4-7,10-11,15,19H,8-9,17H2,1-3H3,(H,18,21)/b10-9-;/t15-,21-;11-,15+/m01/s1.

What are the key properties of (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

(2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 768.91 g/mol, XLogP of 1.69, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 161498014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).