(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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C53H75N9O15 — CID 174103438

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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 174103438) has the molecular formula C53H75N9O15 and a molecular weight of 1078.23 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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 174103438
• Molecular Formula: C53H75N9O15
• Molecular Weight: 1078.23 g/mol
• Exact Mass: 1077.54
• 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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)C1C[C@H](O)CN1CC(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/C53H75N9O15/c1-27(2)20-35(58-52(72)42-22-32-15-18-41(75-9)45(76-10)44(32)77-42)48(68)55-29(5)46(66)59-37(21-31-13-16-34(74-8)17-14-31)53(73)62-19-11-12-39(62)51(71)57-36(24-43(64)65)49(69)56-30(6)47(67)60-38(28(3)4)26-61-25-33(63)23-40(61)50(70)54-7/h13-18,22,27-30,33,35-40,63H,11-12,19-21,23-26H2,1-10H3,(H,54,70)(H,55,68)(H,56,69)(H,57,71)(H,58,72)(H,59,66)(H,60,67)(H,64,65)/t29-,30-,33-,35-,36-,37-,38?,39-,40?/m0/s1
• InChIKey: XUOKUTCJPRYDLO-YWIUIEJNSA-N
• XLogP: 0.61
• TPSA: 325.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.23
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 174103438) 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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)C1C[C@H](O)CN1CC(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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XUOKUTCJPRYDLO-YWIUIEJNSA-N. The full InChI is InChI=1S/C53H75N9O15/c1-27(2)20-35(58-52(72)42-22-32-15-18-41(75-9)45(76-10)44(32)77-42)48(68)55-29(5)46(66)59-37(21-31-13-16-34(74-8)17-14-31)53(73)62-19-11-12-39(62)51(71)57-36(24-43(64)65)49(69)56-30(6)47(67)60-38(28(3)4)26-61-25-33(63)23-40(61)50(70)54-7/h13-18,22,27-30,33,35-40,63H,11-12,19-21,23-26H2,1-10H3,(H,54,70)(H,55,68)(H,56,69)(H,57,71)(H,58,72)(H,59,66)(H,60,67)(H,64,65)/t29-,30-,33-,35-,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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1078.23 g/mol, XLogP of 0.61, 26 rotatable bonds, 9 hydrogen bond donors, and 15 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-[[1-[(4S)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174103438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).