(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C61H79N9O12S — CID 71512939

About (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 71512939) has the molecular formula C61H79N9O12S and a molecular weight of 1162.42 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• PubChem CID: 71512939
• Molecular Formula: C61H79N9O12S
• Molecular Weight: 1162.42 g/mol
• Exact Mass: 1161.56
• IUPAC Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C61H79N9O12S/c1-35-36(2)52(37(3)45-33-61(10,11)81-51(35)45)83(78,79)70-57(63)64-28-14-17-47(68-53(72)46(62)30-38-19-24-43(25-20-38)66-58(77)82-60(7,8)9)55(74)69-48(32-40-18-23-41-15-12-13-16-42(41)29-40)54(73)65-34-50(71)67-49(56(75)76)31-39-21-26-44(27-22-39)80-59(4,5)6/h12-13,15-16,18-27,29,46-49H,14,17,28,30-34,62H2,1-11H3,(H,65,73)(H,66,77)(H,67,71)(H,68,72)(H,69,74)(H,75,76)(H3,63,64,70)/t46-,47-,48-,49+/m0/s1
• InChIKey: JBHFRPFDGAUYAN-KTXPOFAQSA-N
• XLogP: 6.09
• TPSA: 321.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.42
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 71512939) is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The InChIKey is JBHFRPFDGAUYAN-KTXPOFAQSA-N. The full InChI is InChI=1S/C61H79N9O12S/c1-35-36(2)52(37(3)45-33-61(10,11)81-51(35)45)83(78,79)70-57(63)64-28-14-17-47(68-53(72)46(62)30-38-19-24-43(25-20-38)66-58(77)82-60(7,8)9)55(74)69-48(32-40-18-23-41-15-12-13-16-42(41)29-40)54(73)65-34-50(71)67-49(56(75)76)31-39-21-26-44(27-22-39)80-59(4,5)6/h12-13,15-16,18-27,29,46-49H,14,17,28,30-34,62H2,1-11H3,(H,65,73)(H,66,77)(H,67,71)(H,68,72)(H,69,74)(H,75,76)(H3,63,64,70)/t46-,47-,48-,49+/m0/s1.

What are the key properties of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 1162.42 g/mol, XLogP of 6.09, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 71512939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).