(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid

C67H67N9O15 — CID 20779523

About (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid

(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 20779523) has the molecular formula C67H67N9O15 and a molecular weight of 1238.32 g/mol. Its IUPAC name is (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 20779523
• Molecular Formula: C67H67N9O15
• Molecular Weight: 1238.32 g/mol
• Exact Mass: 1237.48
• IUPAC Name: (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
• InChI: InChI=1S/C67H67N9O15/c1-34-46(49-25-43(89-4)19-22-52(49)68-34)28-58(77)74-55(31-61(80)81)65(86)71-40-13-7-37(8-14-40)64(38-9-15-41(16-10-38)72-66(87)56(32-62(82)83)75-59(78)29-47-35(2)69-53-23-20-44(90-5)26-50(47)53)39-11-17-42(18-12-39)73-67(88)57(33-63(84)85)76-60(79)30-48-36(3)70-54-24-21-45(91-6)27-51(48)54/h7-27,55-57,64,68-70H,28-33H2,1-6H3,(H,71,86)(H,72,87)(H,73,88)(H,74,77)(H,75,78)(H,76,79)(H,80,81)(H,82,83)(H,84,85)/t55-,56-,57-/m0/s1
• InChIKey: LKEGETXSTFHMEJ-BSNUEQINSA-N
• XLogP: 7.68
• TPSA: 361.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.32
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid (CID 20779523) is (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.

What is the InChIKey of (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid?

The InChIKey is LKEGETXSTFHMEJ-BSNUEQINSA-N. The full InChI is InChI=1S/C67H67N9O15/c1-34-46(49-25-43(89-4)19-22-52(49)68-34)28-58(77)74-55(31-61(80)81)65(86)71-40-13-7-37(8-14-40)64(38-9-15-41(16-10-38)72-66(87)56(32-62(82)83)75-59(78)29-47-35(2)69-53-23-20-44(90-5)26-50(47)53)39-11-17-42(18-12-39)73-67(88)57(33-63(84)85)76-60(79)30-48-36(3)70-54-24-21-45(91-6)27-51(48)54/h7-27,55-57,64,68-70H,28-33H2,1-6H3,(H,71,86)(H,72,87)(H,73,88)(H,74,77)(H,75,78)(H,76,79)(H,80,81)(H,82,83)(H,84,85)/t55-,56-,57-/m0/s1.

What are the key properties of (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 1238.32 g/mol, XLogP of 7.68, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20779523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).