5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C57H65N9O16 — CID 164618883

About 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 164618883) has the molecular formula C57H65N9O16 and a molecular weight of 1132.19 g/mol. Its IUPAC name is 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 164618883
• Molecular Formula: C57H65N9O16
• Molecular Weight: 1132.19 g/mol
• Exact Mass: 1131.45
• IUPAC Name: 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C57H65N9O16/c1-28(2)22-41(56(79)66-21-5-7-43(66)55(78)61-39(18-19-46(58)71)52(75)64-49(29(3)67)50(59)73)63-53(76)40(23-30-8-11-32(68)12-9-30)62-54(77)42-6-4-20-65(42)47(72)27-60-51(74)31-10-15-35(38(24-31)57(80)81)48-36-16-13-33(69)25-44(36)82-45-26-34(70)14-17-37(45)48/h8-17,24-26,28-29,39-43,49,67-69H,4-7,18-23,27H2,1-3H3,(H2,58,71)(H2,59,73)(H,60,74)(H,61,78)(H,62,77)(H,63,76)(H,64,75)(H,80,81)/t29-,39+,40+,41+,42-,43+,49+/m1/s1
• InChIKey: KPTWNMLWEOQNBA-VPLGREJPSA-N
• XLogP: 0.75
• TPSA: 400.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.19
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 164618883) is 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is KPTWNMLWEOQNBA-VPLGREJPSA-N. The full InChI is InChI=1S/C57H65N9O16/c1-28(2)22-41(56(79)66-21-5-7-43(66)55(78)61-39(18-19-46(58)71)52(75)64-49(29(3)67)50(59)73)63-53(76)40(23-30-8-11-32(68)12-9-30)62-54(77)42-6-4-20-65(42)47(72)27-60-51(74)31-10-15-35(38(24-31)57(80)81)48-36-16-13-33(69)25-44(36)82-45-26-34(70)14-17-37(45)48/h8-17,24-26,28-29,39-43,49,67-69H,4-7,18-23,27H2,1-3H3,(H2,58,71)(H2,59,73)(H,60,74)(H,61,78)(H,62,77)(H,63,76)(H,64,75)(H,80,81)/t29-,39+,40+,41+,42-,43+,49+/m1/s1.

What are the key properties of 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1132.19 g/mol, XLogP of 0.75, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 164618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).