4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C65H69N7O13 — CID 57396686

About 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 57396686) has the molecular formula C65H69N7O13 and a molecular weight of 1156.30 g/mol. Its IUPAC name is 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 57396686
• Molecular Formula: C65H69N7O13
• Molecular Weight: 1156.30 g/mol
• Exact Mass: 1155.50
• IUPAC Name: 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C65H69N7O13/c1-39(2)57-63(80)72(3)53(34-41-19-9-5-10-20-41)62(79)70-52(33-40-17-7-4-8-18-40)61(78)69-50(23-14-16-32-67-65(83)84-38-42-21-11-6-12-22-42)59(76)68-51(60(77)71-57)24-13-15-31-66-58(75)43-25-28-46(64(81)82)49(35-43)56-47-29-26-44(73)36-54(47)85-55-37-45(74)27-30-48(55)56/h4-12,17-22,25-30,35-37,39,50-53,57,73H,13-16,23-24,31-34,38H2,1-3H3,(H,66,75)(H,67,83)(H,68,76)(H,69,78)(H,70,79)(H,71,77)(H,81,82)/t50-,51-,52-,53+,57-/m0/s1
• InChIKey: HTEQXZRMZGOGFL-PDDPGEDESA-N
• XLogP: 6.89
• TPSA: 291.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.30
LogP ≤ 5	6.89
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 57396686) is 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is HTEQXZRMZGOGFL-PDDPGEDESA-N. The full InChI is InChI=1S/C65H69N7O13/c1-39(2)57-63(80)72(3)53(34-41-19-9-5-10-20-41)62(79)70-52(33-40-17-7-4-8-18-40)61(78)69-50(23-14-16-32-67-65(83)84-38-42-21-11-6-12-22-42)59(76)68-51(60(77)71-57)24-13-15-31-66-58(75)43-25-28-46(64(81)82)49(35-43)56-47-29-26-44(73)36-54(47)85-55-37-45(74)27-30-48(55)56/h4-12,17-22,25-30,35-37,39,50-53,57,73H,13-16,23-24,31-34,38H2,1-3H3,(H,66,75)(H,67,83)(H,68,76)(H,69,78)(H,70,79)(H,71,77)(H,81,82)/t50-,51-,52-,53+,57-/m0/s1.

What are the key properties of 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1156.30 g/mol, XLogP of 6.89, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,5S,8R,11S,14S)-8,11-dibenzyl-7-methyl-3,6,9,12,15-pentaoxo-14-[4-(phenylmethoxycarbonylamino)butyl]-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 57396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).