(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C53H77N9O14 — CID 170136284

About (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170136284) has the molecular formula C53H77N9O14 and a molecular weight of 1064.25 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170136284
• Molecular Formula: C53H77N9O14
• Molecular Weight: 1064.25 g/mol
• Exact Mass: 1063.56
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)CCCCNCC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccc(OC)c(OC)c2o1)C(C)C
• InChI: InChI=1S/C53H77N9O14/c1-29(2)24-36(59-52(71)42-26-34-18-21-41(74-9)46(75-10)45(34)76-42)49(68)56-31(5)47(66)60-38(25-33-16-19-35(73-8)20-17-33)53(72)62-23-13-14-40(62)51(70)58-37(27-44(64)65)50(69)57-32(6)48(67)61-39(30(3)4)28-55-22-12-11-15-43(63)54-7/h16-21,26,29-32,36-40,55H,11-15,22-25,27-28H2,1-10H3,(H,54,63)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,67)(H,64,65)/t31-,32-,36-,37-,38-,39?,40-/m0/s1
• InChIKey: HSIJSNBUWQOLBF-BUSUWKGVSA-N
• XLogP: 1.94
• TPSA: 314.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.25
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 170136284) is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)CCCCNCC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccc(OC)c(OC)c2o1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HSIJSNBUWQOLBF-BUSUWKGVSA-N. The full InChI is InChI=1S/C53H77N9O14/c1-29(2)24-36(59-52(71)42-26-34-18-21-41(74-9)46(75-10)45(34)76-42)49(68)56-31(5)47(66)60-38(25-33-16-19-35(73-8)20-17-33)53(72)62-23-13-14-40(62)51(70)58-37(27-44(64)65)50(69)57-32(6)48(67)61-39(30(3)4)28-55-22-12-11-15-43(63)54-7/h16-21,26,29-32,36-40,55H,11-15,22-25,27-28H2,1-10H3,(H,54,63)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,67)(H,64,65)/t31-,32-,36-,37-,38-,39?,40-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1064.25 g/mol, XLogP of 1.94, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(6,7-dimethoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[3-methyl-1-[[5-(methylamino)-5-oxopentyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170136284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).