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

C66H71N7O13 — CID 57396685

IUPAC4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC1=O
InChIInChI=1S/C66H71N7O13/c1-40(2)33-53-61(78)70-52(24-14-15-31-67-59(76)44-25-28-47(65(82)83)50(36-44)58-48-29-26-45(74)37-56(48)86-57-38-46(75)27-30-49(57)58)64(81)73(3)55(35-42-19-9-5-10-20-42)63(80)72-54(34-41-17-7-4-8-18-41)62(79)69-51(60(77)71-53)23-13-16-32-68-66(84)85-39-43-21-11-6-12-22-43/h4-12,17-22,25-30,36-38,40,51-55,74H,13-16,23-24,31-35,39H2,1-3H3,(H,67,76)(H,68,84)(H,69,79)(H,70,78)(H,71,77)(H,72,80)(H,82,83)/t51-,52-,53-,54-,55+/m0/s1
InChIKeyDYAQIUQDWXNWFL-YYMWQOELSA-N
MW1170.33 g/mol
LogP7.28
Rot. Bonds21

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

4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 57396685) has the molecular formula C66H71N7O13 and a molecular weight of 1170.33 g/mol. Its IUPAC name is 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID57396685
Molecular FormulaC66H71N7O13
Molecular Weight1170.33 g/mol
Exact Mass1169.51
IUPAC Name4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC1=O
InChIInChI=1S/C66H71N7O13/c1-40(2)33-53-61(78)70-52(24-14-15-31-67-59(76)44-25-28-47(65(82)83)50(36-44)58-48-29-26-45(74)37-56(48)86-57-38-46(75)27-30-49(57)58)64(81)73(3)55(35-42-19-9-5-10-20-42)63(80)72-54(34-41-17-7-4-8-18-41)62(79)69-51(60(77)71-53)23-13-16-32-68-66(84)85-39-43-21-11-6-12-22-43/h4-12,17-22,25-30,36-38,40,51-55,74H,13-16,23-24,31-35,39H2,1-3H3,(H,67,76)(H,68,84)(H,69,79)(H,70,78)(H,71,77)(H,72,80)(H,82,83)/t51-,52-,53-,54-,55+/m0/s1
InChIKeyDYAQIUQDWXNWFL-YYMWQOELSA-N
XLogP7.28
TPSA291.88 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001170.33
LogP ≤ 57.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-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,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 57396685) is 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-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,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-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,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC1=O.
What is the InChIKey of 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is DYAQIUQDWXNWFL-YYMWQOELSA-N. The full InChI is InChI=1S/C66H71N7O13/c1-40(2)33-53-61(78)70-52(24-14-15-31-67-59(76)44-25-28-47(65(82)83)50(36-44)58-48-29-26-45(74)37-56(48)86-57-38-46(75)27-30-49(57)58)64(81)73(3)55(35-42-19-9-5-10-20-42)63(80)72-54(34-41-17-7-4-8-18-41)62(79)69-51(60(77)71-53)23-13-16-32-68-66(84)85-39-43-21-11-6-12-22-43/h4-12,17-22,25-30,36-38,40,51-55,74H,13-16,23-24,31-35,39H2,1-3H3,(H,67,76)(H,68,84)(H,69,79)(H,70,78)(H,71,77)(H,72,80)(H,82,83)/t51-,52-,53-,54-,55+/m0/s1.
What are the key properties of 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1170.33 g/mol, XLogP of 7.28, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,5R,8S,11S,14S)-5,8-dibenzyl-4-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-11-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 57396685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).