methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate

C45H50N4O8 — CID 142583195

About methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate

methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate (PubChem CID 142583195) has the molecular formula C45H50N4O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate
• PubChem CID: 142583195
• Molecular Formula: C45H50N4O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.36
• IUPAC Name: methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1
• InChI: InChI=1S/C45H50N4O8/c1-30-23-24-46-40(26-30)49(44(54)57-45(2,3)4)25-11-16-41(51)47-38(29-56-28-31-12-7-6-8-13-31)43(53)48-37(27-42(52)55-5)33-19-17-32(18-20-33)34-21-22-39(50)36-15-10-9-14-35(34)36/h6-10,12-15,17-24,26,37-38,50H,11,16,25,27-29H2,1-5H3,(H,47,51)(H,48,53)/t37-,38-/m0/s1
• InChIKey: RFZXWAVFKISEKO-UWXQCODUSA-N
• XLogP: 7.56
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate?

The IUPAC name of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate (CID 142583195) is methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate.

What is the SMILES notation for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate?

The canonical SMILES for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.

What is the InChIKey of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate?

The InChIKey is RFZXWAVFKISEKO-UWXQCODUSA-N. The full InChI is InChI=1S/C45H50N4O8/c1-30-23-24-46-40(26-30)49(44(54)57-45(2,3)4)25-11-16-41(51)47-38(29-56-28-31-12-7-6-8-13-31)43(53)48-37(27-42(52)55-5)33-19-17-32(18-20-33)34-21-22-39(50)36-15-10-9-14-35(34)36/h6-10,12-15,17-24,26,37-38,50H,11,16,25,27-29H2,1-5H3,(H,47,51)(H,48,53)/t37-,38-/m0/s1.

What are the key properties of methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate?

methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate has a molecular weight of 774.92 g/mol, XLogP of 7.56, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate is sourced from PubChem (CID 142583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).