[(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate

C79H86N8O12 — CID 101124351

IUPAC[(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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)c4ccccc4)C[C@@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@H]3COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)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)95-40-54-31-57(43-97-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)73(62(54)44-98-75(89)47-17-5-2-6-18-47)49-28-27-48(29-49)72-56(42-94-74(88)46-15-3-1-4-16-46)30-55(41-96-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69)63(72)45-99-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71/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
InChIKeyVYMXBJDOCOYRHX-PFZBLWAMSA-N
MW1339.60 g/mol
LogP10.23
Rot. Bonds28

About [(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate

[(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate (PubChem CID 101124351) has the molecular formula C79H86N8O12 and a molecular weight of 1339.60 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
PubChem CID101124351
Molecular FormulaC79H86N8O12
Molecular Weight1339.60 g/mol
Exact Mass1338.64
IUPAC Name[(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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)c4ccccc4)C[C@@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@H]3COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)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)95-40-54-31-57(43-97-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)73(62(54)44-98-75(89)47-17-5-2-6-18-47)49-28-27-48(29-49)72-56(42-94-74(88)46-15-3-1-4-16-46)30-55(41-96-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69)63(72)45-99-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71/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
InChIKeyVYMXBJDOCOYRHX-PFZBLWAMSA-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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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Related Compounds

[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703043
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703200
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606551
benzyl 1-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865751
H-Trp-Trp-Trp-OBn
CID 56669959
H-Pro-Trp-Trp-OBn
CID 90665281
benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90971676
ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
CID 164678768
CID 168327228
CID 168327228
[3,5-bis(trifluoromethyl)phenyl]methyl (2R)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 168320671
tetrakis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);1,1-dicyclopentylcyclopentane
CID 20584303
benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 22157944

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate (CID 101124351) is [(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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)c4ccccc4)C[C@@H](COC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)[C@H]3COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C2)[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
The InChIKey is VYMXBJDOCOYRHX-PFZBLWAMSA-N. The full InChI is InChI=1S/C79H86N8O12/c80-64(32-50-36-84-68-23-11-7-19-58(50)68)76(90)95-40-54-31-57(43-97-78(92)66(82)34-52-38-86-70-25-13-9-21-60(52)70)73(62(54)44-98-75(89)47-17-5-2-6-18-47)49-28-27-48(29-49)72-56(42-94-74(88)46-15-3-1-4-16-46)30-55(41-96-77(91)65(81)33-51-37-85-69-24-12-8-20-59(51)69)63(72)45-99-79(93)67(83)35-53-39-87-71-26-14-10-22-61(53)71/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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate?
[(1S,2R,3S,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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,4R)-3,4-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(1R,2S,3R,5S)-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 101124351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).