dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate

C65H74N8O16 — CID 102046074

IUPACdibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C65H74N8O16/c1-65(2,3)89-64(84)73-53(34-47-35-66-49-27-17-16-26-48(47)49)61(81)69-37-56(76)70-50(60(80)68-38-57(77)72-52(63(83)88-42-46-24-14-7-15-25-46)30-33-59(79)86-40-44-20-10-5-11-21-44)28-31-54(74)67-36-55(75)71-51(62(82)87-41-45-22-12-6-13-23-45)29-32-58(78)85-39-43-18-8-4-9-19-43/h4-27,35,50-53,66H,28-34,36-42H2,1-3H3,(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,75)(H,72,77)(H,73,84)/t50-,51-,52-,53-/m0/s1
InChIKeyAXOYUUDXIVWTLA-DLWBLUATSA-N
MW1223.35 g/mol
LogP4.72
Rot. Bonds33

About dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate

dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 102046074) has the molecular formula C65H74N8O16 and a molecular weight of 1223.35 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
PubChem CID102046074
Molecular FormulaC65H74N8O16
Molecular Weight1223.35 g/mol
Exact Mass1222.52
IUPAC Namedibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C65H74N8O16/c1-65(2,3)89-64(84)73-53(34-47-35-66-49-27-17-16-26-48(47)49)61(81)69-37-56(76)70-50(60(80)68-38-57(77)72-52(63(83)88-42-46-24-14-7-15-25-46)30-33-59(79)86-40-44-20-10-5-11-21-44)28-31-54(74)67-36-55(75)71-51(62(82)87-41-45-22-12-6-13-23-45)29-32-58(78)85-39-43-18-8-4-9-19-43/h4-27,35,50-53,66H,28-34,36-42H2,1-3H3,(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,75)(H,72,77)(H,73,84)/t50-,51-,52-,53-/m0/s1
InChIKeyAXOYUUDXIVWTLA-DLWBLUATSA-N
XLogP4.72
TPSA333.92 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.35
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
CID 25186248
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (CID 102046074) is dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?
The InChIKey is AXOYUUDXIVWTLA-DLWBLUATSA-N. The full InChI is InChI=1S/C65H74N8O16/c1-65(2,3)89-64(84)73-53(34-47-35-66-49-27-17-16-26-48(47)49)61(81)69-37-56(76)70-50(60(80)68-38-57(77)72-52(63(83)88-42-46-24-14-7-15-25-46)30-33-59(79)86-40-44-20-10-5-11-21-44)28-31-54(74)67-36-55(75)71-51(62(82)87-41-45-22-12-6-13-23-45)29-32-58(78)85-39-43-18-8-4-9-19-43/h4-27,35,50-53,66H,28-34,36-42H2,1-3H3,(H,67,74)(H,68,80)(H,69,81)(H,70,76)(H,71,75)(H,72,77)(H,73,84)/t50-,51-,52-,53-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?
dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 1223.35 g/mol, XLogP of 4.72, 33 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 102046074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).