5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C53H63N11O17 — CID 134578681

About 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 134578681) has the molecular formula C53H63N11O17 and a molecular weight of 1126.15 g/mol. Its IUPAC name is 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 134578681
• Molecular Formula: C53H63N11O17
• Molecular Weight: 1126.15 g/mol
• Exact Mass: 1125.44
• IUPAC Name: 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C53H63N11O17/c1-24(46(72)59-26(3)48(74)64-44(27(4)65)52(78)63-39(19-30-22-55-23-57-30)51(77)62-37(45(54)71)15-16-42(69)70)58-47(73)25(2)60-50(76)38(61-28(5)66)8-6-7-17-56-49(75)29-9-12-33(36(18-29)53(79)80)43-34-13-10-31(67)20-40(34)81-41-21-32(68)11-14-35(41)43/h9-14,18,20-27,37-39,44,65,67H,6-8,15-17,19H2,1-5H3,(H2,54,71)(H,55,57)(H,56,75)(H,58,73)(H,59,72)(H,60,76)(H,61,66)(H,62,77)(H,63,78)(H,64,74)(H,69,70)(H,79,80)/t24-,25-,26-,27+,37-,38-,39-,44-/m1/s1
• InChIKey: VMVIWAMSRAINKT-BYJZRJNXSA-N
• XLogP: -0.96
• TPSA: 449.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.15
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 134578681) is 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C)O.

What is the InChIKey of 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is VMVIWAMSRAINKT-BYJZRJNXSA-N. The full InChI is InChI=1S/C53H63N11O17/c1-24(46(72)59-26(3)48(74)64-44(27(4)65)52(78)63-39(19-30-22-55-23-57-30)51(77)62-37(45(54)71)15-16-42(69)70)58-47(73)25(2)60-50(76)38(61-28(5)66)8-6-7-17-56-49(75)29-9-12-33(36(18-29)53(79)80)43-34-13-10-31(67)20-40(34)81-41-21-32(68)11-14-35(41)43/h9-14,18,20-27,37-39,44,65,67H,6-8,15-17,19H2,1-5H3,(H2,54,71)(H,55,57)(H,56,75)(H,58,73)(H,59,72)(H,60,76)(H,61,66)(H,62,77)(H,63,78)(H,64,74)(H,69,70)(H,79,80)/t24-,25-,26-,27+,37-,38-,39-,44-/m1/s1.

What are the key properties of 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1126.15 g/mol, XLogP of -0.96, 28 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5R)-5-acetamido-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 134578681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).