(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate

C34H42N2O8S2 — CID 167151246

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate
SMILESCC(C)(CCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)OCCC(C)(C)SSCCOC(=O)ON1C(=O)CCC1O
InChIInChI=1S/C34H42N2O8S2/c1-33(2,42-20-18-34(3,4)46-45-22-21-41-32(40)44-36-29(37)15-16-30(36)38)17-19-35-31(39)43-28-23-26-11-6-5-9-24(26)13-14-25-10-7-8-12-27(25)28/h5-12,28-29,37H,15-23H2,1-4H3,(H,35,39)
InChIKeyLCSYERKITJPMKG-UHFFFAOYSA-N
MW670.85 g/mol
LogP6.15
Rot. Bonds14

About (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate

(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate (PubChem CID 167151246) has the molecular formula C34H42N2O8S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate
PubChem CID167151246
Molecular FormulaC34H42N2O8S2
Molecular Weight670.85 g/mol
Exact Mass670.24
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate
SMILESCC(C)(CCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)OCCC(C)(C)SSCCOC(=O)ON1C(=O)CCC1O
InChIInChI=1S/C34H42N2O8S2/c1-33(2,42-20-18-34(3,4)46-45-22-21-41-32(40)44-36-29(37)15-16-30(36)38)17-19-35-31(39)43-28-23-26-11-6-5-9-24(26)13-14-25-10-7-8-12-27(25)28/h5-12,28-29,37H,15-23H2,1-4H3,(H,35,39)
InChIKeyLCSYERKITJPMKG-UHFFFAOYSA-N
XLogP6.15
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422
2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265061
2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxy)acetamide
CID 121324023
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
CID 58435575
(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
CID 134386794
N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide
CID 129014081
methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate
CID 158434625
4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 129130928
ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate
CID 132604376
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate
CID 88904964
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
CID 138376162

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate (CID 167151246) is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate is CC(C)(CCNC(=O)OC1Cc2ccccc2C#Cc2ccccc21)OCCC(C)(C)SSCCOC(=O)ON1C(=O)CCC1O.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate?
The InChIKey is LCSYERKITJPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O8S2/c1-33(2,42-20-18-34(3,4)46-45-22-21-41-32(40)44-36-29(37)15-16-30(36)38)17-19-35-31(39)43-28-23-26-11-6-5-9-24(26)13-14-25-10-7-8-12-27(25)28/h5-12,28-29,37H,15-23H2,1-4H3,(H,35,39).
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate has a molecular weight of 670.85 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[[2-methyl-4-[2-methyl-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)butan-2-yl]oxybutan-2-yl]disulfanyl]ethyl carbonate is sourced from PubChem (CID 167151246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).