methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C115H164N2O16 — CID 101379521

IUPACmethyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCCCCCCCCCCCCOc1ccc(COc2cc(COc3cc(COc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)cc4)cc(OCc4cc(OCc5ccc(OCCCCCCCCCCCC)cc5)cc(OCc5ccc(OCCCCCCCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C115H164N2O16/c1-10-14-18-22-26-30-34-38-42-46-70-122-100-62-52-93(53-63-100)84-127-105-76-98(77-106(81-105)128-85-94-54-64-101(65-55-94)123-71-47-43-39-35-31-27-23-19-15-11-2)89-131-109-74-97(88-126-104-60-50-92(51-61-104)80-111(117-114(120)133-115(6,7)8)112(118)116-91(5)113(119)121-9)75-110(83-109)132-90-99-78-107(129-86-95-56-66-102(67-57-95)124-72-48-44-40-36-32-28-24-20-16-12-3)82-108(79-99)130-87-96-58-68-103(69-59-96)125-73-49-45-41-37-33-29-25-21-17-13-4/h50-69,74-79,81-83,91,111H,10-49,70-73,80,84-90H2,1-9H3,(H,116,118)(H,117,120)/t91-,111-/m0/s1
InChIKeyBTAWOPFHUNXHHX-IEVPSTJYSA-N
MW1830.57 g/mol
LogP30.05
Rot. Bonds75

About methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 101379521) has the molecular formula C115H164N2O16 and a molecular weight of 1830.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID101379521
Molecular FormulaC115H164N2O16
Molecular Weight1830.57 g/mol
Exact Mass1829.21
IUPAC Namemethyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCCCCCCCCCCCCOc1ccc(COc2cc(COc3cc(COc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)cc4)cc(OCc4cc(OCc5ccc(OCCCCCCCCCCCC)cc5)cc(OCc5ccc(OCCCCCCCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C115H164N2O16/c1-10-14-18-22-26-30-34-38-42-46-70-122-100-62-52-93(53-63-100)84-127-105-76-98(77-106(81-105)128-85-94-54-64-101(65-55-94)123-71-47-43-39-35-31-27-23-19-15-11-2)89-131-109-74-97(88-126-104-60-50-92(51-61-104)80-111(117-114(120)133-115(6,7)8)112(118)116-91(5)113(119)121-9)75-110(83-109)132-90-99-78-107(129-86-95-56-66-102(67-57-95)124-72-48-44-40-36-32-28-24-20-16-12-3)82-108(79-99)130-87-96-58-68-103(69-59-96)125-73-49-45-41-37-33-29-25-21-17-13-4/h50-69,74-79,81-83,91,111H,10-49,70-73,80,84-90H2,1-9H3,(H,116,118)(H,117,120)/t91-,111-/m0/s1
InChIKeyBTAWOPFHUNXHHX-IEVPSTJYSA-N
XLogP30.05
TPSA195.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds75
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.57
LogP ≤ 530.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 159859932
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
CID 95370557
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 101379521) is methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CCCCCCCCCCCCOc1ccc(COc2cc(COc3cc(COc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)cc4)cc(OCc4cc(OCc5ccc(OCCCCCCCCCCCC)cc5)cc(OCc5ccc(OCCCCCCCCCCCC)cc5)c4)c3)cc(OCc3ccc(OCCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is BTAWOPFHUNXHHX-IEVPSTJYSA-N. The full InChI is InChI=1S/C115H164N2O16/c1-10-14-18-22-26-30-34-38-42-46-70-122-100-62-52-93(53-63-100)84-127-105-76-98(77-106(81-105)128-85-94-54-64-101(65-55-94)123-71-47-43-39-35-31-27-23-19-15-11-2)89-131-109-74-97(88-126-104-60-50-92(51-61-104)80-111(117-114(120)133-115(6,7)8)112(118)116-91(5)113(119)121-9)75-110(83-109)132-90-99-78-107(129-86-95-56-66-102(67-57-95)124-72-48-44-40-36-32-28-24-20-16-12-3)82-108(79-99)130-87-96-58-68-103(69-59-96)125-73-49-45-41-37-33-29-25-21-17-13-4/h50-69,74-79,81-83,91,111H,10-49,70-73,80,84-90H2,1-9H3,(H,116,118)(H,117,120)/t91-,111-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 1830.57 g/mol, XLogP of 30.05, 75 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 101379521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).