4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C84H106N12O26 — CID 158422595

About 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 158422595) has the molecular formula C84H106N12O26 and a molecular weight of 1699.83 g/mol. Its IUPAC name is 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 158422595
• Molecular Formula: C84H106N12O26
• Molecular Weight: 1699.83 g/mol
• Exact Mass: 1698.73
• IUPAC Name: 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)C[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O)[C@H](C)O
• InChI: InChI=1S/C84H106N12O26/c1-40(24-66(103)44(5)94-81(117)52(15-22-74(110)111)30-70(107)64(32-54-37-87-39-90-54)95-82(118)60(47(8)98)26-42(3)97)77(113)91-45(6)67(104)29-50(12-10-11-23-88-79(115)51-13-18-57(84(120)121)62(27-51)75-58-19-16-55(100)33-71(58)122-72-34-56(101)17-20-59(72)75)80(116)93-43(4)65(102)25-41(2)78(114)92-46(7)68(105)35-61(48(9)99)83(119)96-63(31-53-36-86-38-89-53)69(106)28-49(76(85)112)14-21-73(108)109/h13,16-20,27,33-34,36-41,43-50,52,60-61,63-64,98-100H,10-12,14-15,21-26,28-32,35H2,1-9H3,(H2,85,112)(H,86,89)(H,87,90)(H,88,115)(H,91,113)(H,92,114)(H,93,116)(H,94,117)(H,95,118)(H,96,119)(H,108,109)(H,110,111)(H,120,121)/t40-,41-,43+,44+,45+,46+,47-,48-,49-,50-,52-,60+,61+,63+,64+/m0/s1
• InChIKey: HAQYFMRSWZWVPT-QBBSMVBJSA-N
• XLogP: 2.85
• TPSA: 626.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.83
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 158422595) is 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)C[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O)[C@H](C)O.

What is the InChIKey of 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is HAQYFMRSWZWVPT-QBBSMVBJSA-N. The full InChI is InChI=1S/C84H106N12O26/c1-40(24-66(103)44(5)94-81(117)52(15-22-74(110)111)30-70(107)64(32-54-37-87-39-90-54)95-82(118)60(47(8)98)26-42(3)97)77(113)91-45(6)67(104)29-50(12-10-11-23-88-79(115)51-13-18-57(84(120)121)62(27-51)75-58-19-16-55(100)33-71(58)122-72-34-56(101)17-20-59(72)75)80(116)93-43(4)65(102)25-41(2)78(114)92-46(7)68(105)35-61(48(9)99)83(119)96-63(31-53-36-86-38-89-53)69(106)28-49(76(85)112)14-21-73(108)109/h13,16-20,27,33-34,36-41,43-50,52,60-61,63-64,98-100H,10-12,14-15,21-26,28-32,35H2,1-9H3,(H2,85,112)(H,86,89)(H,87,90)(H,88,115)(H,91,113)(H,92,114)(H,93,116)(H,94,117)(H,95,118)(H,96,119)(H,108,109)(H,110,111)(H,120,121)/t40-,41-,43+,44+,45+,46+,47-,48-,49-,50-,52-,60+,61+,63+,64+/m0/s1.

What are the key properties of 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1699.83 g/mol, XLogP of 2.85, 53 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S,8R)-5-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-4-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-[[(2S,5R)-5-[[(2S,5R)-2-(2-carboxyethyl)-5-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-6-(1H-imidazol-4-yl)-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-oxononyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 158422595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).