4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid

C72H86N12O17S — CID 135248695

About 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid

4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid (PubChem CID 135248695) has the molecular formula C72H86N12O17S and a molecular weight of 1423.61 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid
• PubChem CID: 135248695
• Molecular Formula: C72H86N12O17S
• Molecular Weight: 1423.61 g/mol
• Exact Mass: 1422.60
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(CSC1CC(=O)N(CCCC(=O)Nc2ccc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cc2)C1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(C)=O
• InChI: InChI=1S/C72H86N12O17S/c1-40(2)33-51(41(3)85)78-65(94)50(29-30-60(89)90)77-68(97)54(36-61(91)92)81-64(93)49(22-14-15-31-73)76-66(95)52(34-43-17-8-6-9-18-43)79-67(96)53(35-44-19-10-7-11-20-44)80-69(98)55(74-42(4)86)39-102-57-37-59(88)84(72(57)101)32-16-24-58(87)75-46-27-25-45(26-28-46)62-63(71(100)82-70(62)99)48-38-83(5)56-23-13-12-21-47(48)56/h6-13,17-21,23,25-28,38,40,49-55,57H,14-16,22,24,29-37,39,73H2,1-5H3,(H,74,86)(H,75,87)(H,76,95)(H,77,97)(H,78,94)(H,79,96)(H,80,98)(H,81,93)(H,89,90)(H,91,92)(H,82,99,100)
• InChIKey: XPXBHTRUIPZAIV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 438.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid (CID 135248695) is 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid is CC(=O)NC(CSC1CC(=O)N(CCCC(=O)Nc2ccc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cc2)C1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(C)=O.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid?

The InChIKey is XPXBHTRUIPZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86N12O17S/c1-40(2)33-51(41(3)85)78-65(94)50(29-30-60(89)90)77-68(97)54(36-61(91)92)81-64(93)49(22-14-15-31-73)76-66(95)52(34-43-17-8-6-9-18-43)79-67(96)53(35-44-19-10-7-11-20-44)80-69(98)55(74-42(4)86)39-102-57-37-59(88)84(72(57)101)32-16-24-58(87)75-46-27-25-45(26-28-46)62-63(71(100)82-70(62)99)48-38-83(5)56-23-13-12-21-47(48)56/h6-13,17-21,23,25-28,38,40,49-55,57H,14-16,22,24,29-37,39,73H2,1-5H3,(H,74,86)(H,75,87)(H,76,95)(H,77,97)(H,78,94)(H,79,96)(H,80,98)(H,81,93)(H,89,90)(H,91,92)(H,82,99,100).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid?

4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 1423.61 g/mol, XLogP of 2.33, 39 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[[2-acetamido-3-[1-[4-[4-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]anilino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(5-methyl-2-oxohexan-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 135248695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).