[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate

C108H160N12O29 — CID 155606977

IUPAC[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
SMILESCC(C[C@H](Cc1ccc(OC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C108H160N12O29/c1-81(107(2,3)4)72-87(117-106(135)149-108(5,6)7)73-86-46-47-91(148-99(128)45-25-51-116-103(132)89(120-105(134)147-80-85-36-18-11-19-37-85)39-21-23-49-110-93(122)42-27-57-137-65-69-141-61-53-112-95(124)44-29-59-139-67-71-143-63-55-114-98(127)76-101(130)145-78-83-32-14-9-15-33-83)90(74-86)118-96(125)40-24-50-115-102(131)88(119-104(133)146-79-84-34-16-10-17-35-84)38-20-22-48-109-92(121)41-26-56-136-64-68-140-60-52-111-94(123)43-28-58-138-66-70-142-62-54-113-97(126)75-100(129)144-77-82-30-12-8-13-31-82/h8-19,30-37,46-47,74,81,87-89H,20-29,38-45,48-73,75-80H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,113,126)(H,114,127)(H,115,131)(H,116,132)(H,117,135)(H,118,125)(H,119,133)(H,120,134)/t81?,87-,88+,89+/m1/s1
InChIKeyPVGOCRNKDXYZRZ-NYQCCTMOSA-N
MW2090.52 g/mol
LogP9.98
Rot. Bonds81

About [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate

[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate (PubChem CID 155606977) has the molecular formula C108H160N12O29 and a molecular weight of 2090.52 g/mol. Its IUPAC name is [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate.

Molecular Properties

Compound Name[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
PubChem CID155606977
Molecular FormulaC108H160N12O29
Molecular Weight2090.52 g/mol
Exact Mass2089.14
IUPAC Name[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
SMILESCC(C[C@H](Cc1ccc(OC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C108H160N12O29/c1-81(107(2,3)4)72-87(117-106(135)149-108(5,6)7)73-86-46-47-91(148-99(128)45-25-51-116-103(132)89(120-105(134)147-80-85-36-18-11-19-37-85)39-21-23-49-110-93(122)42-27-57-137-65-69-141-61-53-112-95(124)44-29-59-139-67-71-143-63-55-114-98(127)76-101(130)145-78-83-32-14-9-15-33-83)90(74-86)118-96(125)40-24-50-115-102(131)88(119-104(133)146-79-84-34-16-10-17-35-84)38-20-22-48-109-92(121)41-26-56-136-64-68-140-60-52-111-94(123)43-28-58-138-66-70-142-62-54-113-97(126)75-100(129)144-77-82-30-12-8-13-31-82/h8-19,30-37,46-47,74,81,87-89H,20-29,38-45,48-73,75-80H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,113,126)(H,114,127)(H,115,131)(H,116,132)(H,117,135)(H,118,125)(H,119,133)(H,120,134)/t81?,87-,88+,89+/m1/s1
InChIKeyPVGOCRNKDXYZRZ-NYQCCTMOSA-N
XLogP9.98
TPSA529.63 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds81
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.52
LogP ≤ 59.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate with MolForge

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171782428
3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
CID 166041694
(2S)-3-methyl-2-[[(2S)-6-[3-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoic acid
CID 178180151
tert-butyl N-[(2R)-1-[3-[(2-amino-3-methylbutanoyl)amino]-4-hydroxyphenyl]-4,5,5-trimethylhexan-2-yl]carbamate;tert-butyl N-[(2R)-1-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-4,5,5-trimethylhexan-2-yl]carbamate;bis(carbon dioxide);methanol
CID 162098341
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
tert-butyl (4R)-5-[4-hydroxy-3-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352959
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983876
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?
The IUPAC name of [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate (CID 155606977) is [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate.
What is the SMILES notation for [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?
The canonical SMILES for [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate is CC(C[C@H](Cc1ccc(OC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CCCOCCOCCNC(=O)CCCOCCOCCNC(=O)CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?
The InChIKey is PVGOCRNKDXYZRZ-NYQCCTMOSA-N. The full InChI is InChI=1S/C108H160N12O29/c1-81(107(2,3)4)72-87(117-106(135)149-108(5,6)7)73-86-46-47-91(148-99(128)45-25-51-116-103(132)89(120-105(134)147-80-85-36-18-11-19-37-85)39-21-23-49-110-93(122)42-27-57-137-65-69-141-61-53-112-95(124)44-29-59-139-67-71-143-63-55-114-98(127)76-101(130)145-78-83-32-14-9-15-33-83)90(74-86)118-96(125)40-24-50-115-102(131)88(119-104(133)146-79-84-34-16-10-17-35-84)38-20-22-48-109-92(121)41-26-56-136-64-68-140-60-52-111-94(123)43-28-58-138-66-70-142-62-54-113-97(126)75-100(129)144-77-82-30-12-8-13-31-82/h8-19,30-37,46-47,74,81,87-89H,20-29,38-45,48-73,75-80H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,113,126)(H,114,127)(H,115,131)(H,116,132)(H,117,135)(H,118,125)(H,119,133)(H,120,134)/t81?,87-,88+,89+/m1/s1.
What are the key properties of [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?
[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate has a molecular weight of 2090.52 g/mol, XLogP of 9.98, 81 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate is sourced from PubChem (CID 155606977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).