methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

C48H51FN4O9S — CID 170241884

About methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (PubChem CID 170241884) has the molecular formula C48H51FN4O9S and a molecular weight of 879.02 g/mol. Its IUPAC name is methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
• PubChem CID: 170241884
• Molecular Formula: C48H51FN4O9S
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.34
• IUPAC Name: methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
• SMILES: C#CCN(c1ccc(NC(=O)OC(C)(C)C)c2ccc(COC(=O)C[C@H](C)N(CC#C)c3ccc(NS(=O)(=O)c4ccc(OC)c(F)c4)c4ccccc34)cc12)[C@@H](C)CC(=O)OC
• InChI: InChI=1S/C48H51FN4O9S/c1-10-24-52(42-22-20-41(35-14-12-13-15-37(35)42)51-63(57,58)34-17-23-44(59-8)39(49)29-34)32(4)27-46(55)61-30-33-16-18-36-38(28-33)43(53(25-11-2)31(3)26-45(54)60-9)21-19-40(36)50-47(56)62-48(5,6)7/h1-2,12-23,28-29,31-32,51H,24-27,30H2,3-9H3,(H,50,56)/t31-,32-/m0/s1
• InChIKey: XSFCHVDNGZNJQR-ACHIHNKUSA-N
• XLogP: 8.64
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The IUPAC name of methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (CID 170241884) is methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

What is the SMILES notation for methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The canonical SMILES for methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is C#CCN(c1ccc(NC(=O)OC(C)(C)C)c2ccc(COC(=O)C[C@H](C)N(CC#C)c3ccc(NS(=O)(=O)c4ccc(OC)c(F)c4)c4ccccc34)cc12)[C@@H](C)CC(=O)OC.

What is the InChIKey of methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The InChIKey is XSFCHVDNGZNJQR-ACHIHNKUSA-N. The full InChI is InChI=1S/C48H51FN4O9S/c1-10-24-52(42-22-20-41(35-14-12-13-15-37(35)42)51-63(57,58)34-17-23-44(59-8)39(49)29-34)32(4)27-46(55)61-30-33-16-18-36-38(28-33)43(53(25-11-2)31(3)26-45(54)60-9)21-19-40(36)50-47(56)62-48(5,6)7/h1-2,12-23,28-29,31-32,51H,24-27,30H2,3-9H3,(H,50,56)/t31-,32-/m0/s1.

What are the key properties of methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate has a molecular weight of 879.02 g/mol, XLogP of 8.64, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is sourced from PubChem (CID 170241884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).