(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

C67H74N8O16 — CID 122582416

IUPAC(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESNC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C67H74N8O16/c68-57(78)25-24-52-64(85)75-54(35-40-9-3-1-4-10-40)65(86)74-53(36-41-14-16-43(17-15-41)60(81)42-11-5-2-6-12-42)63(84)69-28-8-7-13-51(72-58(79)26-27-59(80)73-52)62(83)71-30-32-89-34-33-88-31-29-70-61(82)44-18-21-48-47(37-44)66(87)91-67(48)49-22-19-45(76)38-55(49)90-56-39-46(77)20-23-50(56)67/h2,5-6,11-12,14-23,26-27,37-40,51-54,76-77H,1,3-4,7-10,13,24-25,28-36H2,(H2,68,78)(H,69,84)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,86)(H,75,85)/b27-26+/t51-,52-,53+,54-/m0/s1
InChIKeyRJJGIGCJPYJIEM-PSDXDJILSA-N
MW1247.37 g/mol
LogP4.05
Rot. Bonds20

About (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (PubChem CID 122582416) has the molecular formula C67H74N8O16 and a molecular weight of 1247.37 g/mol. Its IUPAC name is (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.

Molecular Properties

Compound Name(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
PubChem CID122582416
Molecular FormulaC67H74N8O16
Molecular Weight1247.37 g/mol
Exact Mass1246.52
IUPAC Name(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESNC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C67H74N8O16/c68-57(78)25-24-52-64(85)75-54(35-40-9-3-1-4-10-40)65(86)74-53(36-41-14-16-43(17-15-41)60(81)42-11-5-2-6-12-42)63(84)69-28-8-7-13-51(72-58(79)26-27-59(80)73-52)62(83)71-30-32-89-34-33-88-31-29-70-61(82)44-18-21-48-47(37-44)66(87)91-67(48)49-22-19-45(76)38-55(49)90-56-39-46(77)20-23-50(56)67/h2,5-6,11-12,14-23,26-27,37-40,51-54,76-77H,1,3-4,7-10,13,24-25,28-36H2,(H2,68,78)(H,69,84)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,86)(H,75,85)/b27-26+/t51-,52-,53+,54-/m0/s1
InChIKeyRJJGIGCJPYJIEM-PSDXDJILSA-N
XLogP4.05
TPSA358.31 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.37
LogP ≤ 54.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The IUPAC name of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (CID 122582416) is (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.
What is the SMILES notation for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The canonical SMILES for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is NC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The InChIKey is RJJGIGCJPYJIEM-PSDXDJILSA-N. The full InChI is InChI=1S/C67H74N8O16/c68-57(78)25-24-52-64(85)75-54(35-40-9-3-1-4-10-40)65(86)74-53(36-41-14-16-43(17-15-41)60(81)42-11-5-2-6-12-42)63(84)69-28-8-7-13-51(72-58(79)26-27-59(80)73-52)62(83)71-30-32-89-34-33-88-31-29-70-61(82)44-18-21-48-47(37-44)66(87)91-67(48)49-22-19-45(76)38-55(49)90-56-39-46(77)20-23-50(56)67/h2,5-6,11-12,14-23,26-27,37-40,51-54,76-77H,1,3-4,7-10,13,24-25,28-36H2,(H2,68,78)(H,69,84)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,86)(H,75,85)/b27-26+/t51-,52-,53+,54-/m0/s1.
What are the key properties of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide has a molecular weight of 1247.37 g/mol, XLogP of 4.05, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is sourced from PubChem (CID 122582416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).