[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate

C79H86N8O12 — CID 58883141

IUPAC[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1C[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H]([C@@H]2CC[C@H]([C@H]3[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)C[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@@H]3COC(=O)c3ccccc3)C2)[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C79H86N8O12/c80-64(32-50-36-84-68-23-11-7-19-58(50)68)76(90)94-40-54-30-56(42-96-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)72(62(54)44-98-74(88)46-15-3-1-4-16-46)48-27-28-49(29-48)73-57(43-97-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71)31-55(63(73)45-99-75(89)47-17-5-2-6-18-47)41-95-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69/h1-26,36-39,48-49,54-57,62-67,72-73,84-87H,27-35,40-45,80-83H2/t48-,49+,54+,55-,56-,57+,62-,63+,64-,65-,66-,67-,72-,73+/m0/s1
InChIKeyCQJZYTWLSTZNDJ-PYFIXTMVSA-N
MW1339.60 g/mol
LogP10.23
Rot. Bonds28

About [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate

[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate (PubChem CID 58883141) has the molecular formula C79H86N8O12 and a molecular weight of 1339.60 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
PubChem CID58883141
Molecular FormulaC79H86N8O12
Molecular Weight1339.60 g/mol
Exact Mass1338.64
IUPAC Name[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1C[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H]([C@@H]2CC[C@H]([C@H]3[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)C[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@@H]3COC(=O)c3ccccc3)C2)[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C79H86N8O12/c80-64(32-50-36-84-68-23-11-7-19-58(50)68)76(90)94-40-54-30-56(42-96-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)72(62(54)44-98-74(88)46-15-3-1-4-16-46)48-27-28-49(29-48)73-57(43-97-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71)31-55(63(73)45-99-75(89)47-17-5-2-6-18-47)41-95-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69/h1-26,36-39,48-49,54-57,62-67,72-73,84-87H,27-35,40-45,80-83H2/t48-,49+,54+,55-,56-,57+,62-,63+,64-,65-,66-,67-,72-,73+/m0/s1
InChIKeyCQJZYTWLSTZNDJ-PYFIXTMVSA-N
XLogP10.23
TPSA325.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.60
LogP ≤ 510.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
The IUPAC name of [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate (CID 58883141) is [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate.
What is the SMILES notation for [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
The canonical SMILES for [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1C[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H]([C@@H]2CC[C@H]([C@H]3[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)C[C@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@@H]3COC(=O)c3ccccc3)C2)[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
The InChIKey is CQJZYTWLSTZNDJ-PYFIXTMVSA-N. The full InChI is InChI=1S/C79H86N8O12/c80-64(32-50-36-84-68-23-11-7-19-58(50)68)76(90)94-40-54-30-56(42-96-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)72(62(54)44-98-74(88)46-15-3-1-4-16-46)48-27-28-49(29-48)73-57(43-97-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71)31-55(63(73)45-99-75(89)47-17-5-2-6-18-47)41-95-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69/h1-26,36-39,48-49,54-57,62-67,72-73,84-87H,27-35,40-45,80-83H2/t48-,49+,54+,55-,56-,57+,62-,63+,64-,65-,66-,67-,72-,73+/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate has a molecular weight of 1339.60 g/mol, XLogP of 10.23, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate is sourced from PubChem (CID 58883141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).