5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C54H54N10O10 — CID 58601900

About 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58601900) has the molecular formula C54H54N10O10 and a molecular weight of 1003.09 g/mol. Its IUPAC name is 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 58601900
• Molecular Formula: C54H54N10O10
• Molecular Weight: 1003.09 g/mol
• Exact Mass: 1002.40
• IUPAC Name: 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C54H54N10O10/c1-56-50(68)44(28-47-57-21-22-58-47)64-51(69)42(23-30-9-3-2-4-10-30)63-52(70)43(24-31-29-60-41-13-6-5-11-35(31)41)62-49(67)40(55)12-7-8-20-59-54(73)61-32-14-17-36(39(25-32)53(71)72)48-37-18-15-33(65)26-45(37)74-46-27-34(66)16-19-38(46)48/h2-6,9-11,13-19,21-22,25-27,29,40,42-44,60,65H,7-8,12,20,23-24,28,55H2,1H3,(H,56,68)(H,57,58)(H,62,67)(H,63,70)(H,64,69)(H,71,72)(H2,59,61,73)/t40-,42+,43+,44+/m1/s1
• InChIKey: CMIIBZZMEZZULG-NNNRABJASA-N
• XLogP: 4.72
• TPSA: 315.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.09
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58601900) is 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is CMIIBZZMEZZULG-NNNRABJASA-N. The full InChI is InChI=1S/C54H54N10O10/c1-56-50(68)44(28-47-57-21-22-58-47)64-51(69)42(23-30-9-3-2-4-10-30)63-52(70)43(24-31-29-60-41-13-6-5-11-35(31)41)62-49(67)40(55)12-7-8-20-59-54(73)61-32-14-17-36(39(25-32)53(71)72)48-37-18-15-33(65)26-45(37)74-46-27-34(66)16-19-38(46)48/h2-6,9-11,13-19,21-22,25-27,29,40,42-44,60,65H,7-8,12,20,23-24,28,55H2,1H3,(H,56,68)(H,57,58)(H,62,67)(H,63,70)(H,64,69)(H,71,72)(H2,59,61,73)/t40-,42+,43+,44+/m1/s1.

What are the key properties of 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1003.09 g/mol, XLogP of 4.72, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58601900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).