5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C53H58N6O13 — CID 71556626

About 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 71556626) has the molecular formula C53H58N6O13 and a molecular weight of 987.08 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 71556626
• Molecular Formula: C53H58N6O13
• Molecular Weight: 987.08 g/mol
• Exact Mass: 986.41
• IUPAC Name: 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C53H58N6O13/c1-29(2)22-42(51(67)56-28-47(64)58-41(10-7-9-20-54-31(4)60)52(68)57-33-13-17-36-30(3)23-48(65)72-43(36)25-33)59-46(63)11-6-5-8-21-55-50(66)32-12-16-37(40(24-32)53(69)70)49-38-18-14-34(61)26-44(38)71-45-27-35(62)15-19-39(45)49/h12-19,23-27,29,41-42,61H,5-11,20-22,28H2,1-4H3,(H,54,60)(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,63)(H,69,70)/t41-,42-/m0/s1
• InChIKey: KQGKSRHQDJQLCD-COCZKOEFSA-N
• XLogP: 5.75
• TPSA: 292.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 71556626) is 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is KQGKSRHQDJQLCD-COCZKOEFSA-N. The full InChI is InChI=1S/C53H58N6O13/c1-29(2)22-42(51(67)56-28-47(64)58-41(10-7-9-20-54-31(4)60)52(68)57-33-13-17-36-30(3)23-48(65)72-43(36)25-33)59-46(63)11-6-5-8-21-55-50(66)32-12-16-37(40(24-32)53(69)70)49-38-18-14-34(61)26-44(38)71-45-27-35(62)15-19-39(45)49/h12-19,23-27,29,41-42,61H,5-11,20-22,28H2,1-4H3,(H,54,60)(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,63)(H,69,70)/t41-,42-/m0/s1.

What are the key properties of 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 987.08 g/mol, XLogP of 5.75, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 71556626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).