[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate

C78H88N8O10 — CID 10102919

IUPAC[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)Cc2c[nH]c3ccccc23)C(C2CCC(C3C(COC(=O)C(N)c4c[nH]c5ccccc45)CC(COC(=O)C(N)Cc4c[nH]c5ccccc45)C3COCc3ccccc3)C2)C1COCc1ccccc1
InChIInChI=1S/C78H88N8O10/c79-65(32-51-35-83-68-23-11-7-19-58(51)68)75(87)93-41-54-30-56(43-95-77(89)67(81)34-53-37-85-70-25-13-9-21-60(53)70)72(63(54)45-91-39-47-15-3-1-4-16-47)49-27-28-50(29-49)73-57(44-96-78(90)74(82)62-38-86-71-26-14-10-22-61(62)71)31-55(64(73)46-92-40-48-17-5-2-6-18-48)42-94-76(88)66(80)33-52-36-84-69-24-12-8-20-59(52)69/h1-26,35-38,49-50,54-57,63-67,72-74,83-86H,27-34,39-46,79-82H2
InChIKeyWPQIRTORTDOWJS-UHFFFAOYSA-N
MW1297.61 g/mol
LogP11.08
Rot. Bonds29

About [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate

[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 10102919) has the molecular formula C78H88N8O10 and a molecular weight of 1297.61 g/mol. Its IUPAC name is [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID10102919
Molecular FormulaC78H88N8O10
Molecular Weight1297.61 g/mol
Exact Mass1296.66
IUPAC Name[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)Cc2c[nH]c3ccccc23)C(C2CCC(C3C(COC(=O)C(N)c4c[nH]c5ccccc45)CC(COC(=O)C(N)Cc4c[nH]c5ccccc45)C3COCc3ccccc3)C2)C1COCc1ccccc1
InChIInChI=1S/C78H88N8O10/c79-65(32-51-35-83-68-23-11-7-19-58(51)68)75(87)93-41-54-30-56(43-95-77(89)67(81)34-53-37-85-70-25-13-9-21-60(53)70)72(63(54)45-91-39-47-15-3-1-4-16-47)49-27-28-50(29-49)73-57(44-96-78(90)74(82)62-38-86-71-26-14-10-22-61(62)71)31-55(64(73)46-92-40-48-17-5-2-6-18-48)42-94-76(88)66(80)33-52-36-84-69-24-12-8-20-59(52)69/h1-26,35-38,49-50,54-57,63-67,72-74,83-86H,27-34,39-46,79-82H2
InChIKeyWPQIRTORTDOWJS-UHFFFAOYSA-N
XLogP11.08
TPSA290.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001297.61
LogP ≤ 511.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

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
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 N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate
CID 20779498
benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate
CID 20779500
benzyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 22157944
bis[1-(1H-indol-3-ylmethoxy)-2-(1H-indol-3-ylmethyl)-1,3-dioxo-3-(2-phenylethoxy)propan-2-yl] 2-(2-phenylethyl)propanedioate
CID 56981133
[(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
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
CID 59034275

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate (CID 10102919) is [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate is NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)Cc2c[nH]c3ccccc23)C(C2CCC(C3C(COC(=O)C(N)c4c[nH]c5ccccc45)CC(COC(=O)C(N)Cc4c[nH]c5ccccc45)C3COCc3ccccc3)C2)C1COCc1ccccc1.
What is the InChIKey of [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is WPQIRTORTDOWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88N8O10/c79-65(32-51-35-83-68-23-11-7-19-58(51)68)75(87)93-41-54-30-56(43-95-77(89)67(81)34-53-37-85-70-25-13-9-21-60(53)70)72(63(54)45-91-39-47-15-3-1-4-16-47)49-27-28-50(29-49)73-57(44-96-78(90)74(82)62-38-86-71-26-14-10-22-61(62)71)31-55(64(73)46-92-40-48-17-5-2-6-18-48)42-94-76(88)66(80)33-52-36-84-69-24-12-8-20-59(52)69/h1-26,35-38,49-50,54-57,63-67,72-74,83-86H,27-34,39-46,79-82H2.
What are the key properties of [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate?
[3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 1297.61 g/mol, XLogP of 11.08, 29 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]cyclopentyl]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(phenylmethoxymethyl)cyclopentyl]methyl 2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10102919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).