4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate

C98H128N10O24 — CID 59380646

IUPAC4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(=O)NCCNC(=O)OCCCCOCCCCOC(=O)NCCNC(=O)OCCC(CCOC(=O)NCCNC(=O)OCOC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)COC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)c(CC=C)c2)ccc1O
InChIInChI=1S/C98H128N10O24/c1-13-23-68-59-74(29-35-80(68)109)96(7,8)77-32-38-83(71(62-77)26-16-4)130-93(119)106-50-47-100-87(113)124-56-22-20-54-122-53-19-21-55-123-86(112)99-43-44-101-88(114)125-57-41-67(65-127-90(116)103-48-51-107-94(120)131-84-39-33-78(63-72(84)27-17-5)97(9,10)75-30-36-81(110)69(60-75)24-14-2)42-58-126-89(115)102-45-46-104-91(117)128-66-129-92(118)105-49-52-108-95(121)132-85-40-34-79(64-73(85)28-18-6)98(11,12)76-31-37-82(111)70(61-76)25-15-3/h13-18,29-40,59-64,67,109-111H,1-6,19-28,41-58,65-66H2,7-12H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121)
InChIKeyOONYFXDKULHZBM-UHFFFAOYSA-N
MW1830.15 g/mol
LogP14.83
Rot. Bonds56

About 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate

4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate (PubChem CID 59380646) has the molecular formula C98H128N10O24 and a molecular weight of 1830.15 g/mol. Its IUPAC name is 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate.

Molecular Properties

Compound Name4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate
PubChem CID59380646
Molecular FormulaC98H128N10O24
Molecular Weight1830.15 g/mol
Exact Mass1828.91
IUPAC Name4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(=O)NCCNC(=O)OCCCCOCCCCOC(=O)NCCNC(=O)OCCC(CCOC(=O)NCCNC(=O)OCOC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)COC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)c(CC=C)c2)ccc1O
InChIInChI=1S/C98H128N10O24/c1-13-23-68-59-74(29-35-80(68)109)96(7,8)77-32-38-83(71(62-77)26-16-4)130-93(119)106-50-47-100-87(113)124-56-22-20-54-122-53-19-21-55-123-86(112)99-43-44-101-88(114)125-57-41-67(65-127-90(116)103-48-51-107-94(120)131-84-39-33-78(63-72(84)27-17-5)97(9,10)75-30-36-81(110)69(60-75)24-14-2)42-58-126-89(115)102-45-46-104-91(117)128-66-129-92(118)105-49-52-108-95(121)132-85-40-34-79(64-73(85)28-18-6)98(11,12)76-31-37-82(111)70(61-76)25-15-3/h13-18,29-40,59-64,67,109-111H,1-6,19-28,41-58,65-66H2,7-12H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121)
InChIKeyOONYFXDKULHZBM-UHFFFAOYSA-N
XLogP14.83
TPSA453.22 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds56
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.15
LogP ≤ 514.83
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate?
The IUPAC name of 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate (CID 59380646) is 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate.
What is the SMILES notation for 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate?
The canonical SMILES for 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate is C=CCc1cc(C(C)(C)c2ccc(OC(=O)NCCNC(=O)OCCCCOCCCCOC(=O)NCCNC(=O)OCCC(CCOC(=O)NCCNC(=O)OCOC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)COC(=O)NCCNC(=O)Oc3ccc(C(C)(C)c4ccc(O)c(CC=C)c4)cc3CC=C)c(CC=C)c2)ccc1O.
What is the InChIKey of 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate?
The InChIKey is OONYFXDKULHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H128N10O24/c1-13-23-68-59-74(29-35-80(68)109)96(7,8)77-32-38-83(71(62-77)26-16-4)130-93(119)106-50-47-100-87(113)124-56-22-20-54-122-53-19-21-55-123-86(112)99-43-44-101-88(114)125-57-41-67(65-127-90(116)103-48-51-107-94(120)131-84-39-33-78(63-72(84)27-17-5)97(9,10)75-30-36-81(110)69(60-75)24-14-2)42-58-126-89(115)102-45-46-104-91(117)128-66-129-92(118)105-49-52-108-95(121)132-85-40-34-79(64-73(85)28-18-6)98(11,12)76-31-37-82(111)70(61-76)25-15-3/h13-18,29-40,59-64,67,109-111H,1-6,19-28,41-58,65-66H2,7-12H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121).
What are the key properties of 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate?
4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate has a molecular weight of 1830.15 g/mol, XLogP of 14.83, 56 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[5-[2-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethoxycarbonylamino]ethylcarbamoyloxy]-3-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethylcarbamoyloxymethyl]pentoxy]carbonylamino]ethylcarbamoyloxy]butoxy]butyl N-[2-[[4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenoxy]carbonylamino]ethyl]carbamate is sourced from PubChem (CID 59380646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).