methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate

C27H41N4O9PS — CID 159186888

IUPACmethyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
SMILESCOP(=O)(O)OC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H41N4O9PS/c1-18(40-41(37,38)39-2)21-15-19(13-14-23(21)31(35)36)16-28-25(33)12-6-4-3-5-9-20(32)10-7-8-11-24-26-22(17-42-24)29-27(34)30-26/h13-15,18,22,24,26H,3-12,16-17H2,1-2H3,(H,28,33)(H,37,38)(H2,29,30,34)
InChIKeyMVXNPACIJWXHPY-UHFFFAOYSA-N
MW628.69 g/mol
LogP4.67
Rot. Bonds19

About methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate

methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate (PubChem CID 159186888) has the molecular formula C27H41N4O9PS and a molecular weight of 628.69 g/mol. Its IUPAC name is methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
PubChem CID159186888
Molecular FormulaC27H41N4O9PS
Molecular Weight628.69 g/mol
Exact Mass628.23
IUPAC Namemethyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
SMILESCOP(=O)(O)OC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H41N4O9PS/c1-18(40-41(37,38)39-2)21-15-19(13-14-23(21)31(35)36)16-28-25(33)12-6-4-3-5-9-20(32)10-7-8-11-24-26-22(17-42-24)29-27(34)30-26/h13-15,18,22,24,26H,3-12,16-17H2,1-2H3,(H,28,33)(H,37,38)(H2,29,30,34)
InChIKeyMVXNPACIJWXHPY-UHFFFAOYSA-N
XLogP4.67
TPSA186.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate with MolForge

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Related Compounds

1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 119058302
methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
CID 134393893
CID 164565154
CID 164565154
N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 101099607
9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate
CID 158388284
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
CID 102108512
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
CID 95179759
N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 88893150
[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
CID 118722124
4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 11157976
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide
CID 141034003

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate?
The IUPAC name of methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate (CID 159186888) is methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate.
What is the SMILES notation for methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate?
The canonical SMILES for methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate is COP(=O)(O)OC(C)c1cc(CNC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate?
The InChIKey is MVXNPACIJWXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N4O9PS/c1-18(40-41(37,38)39-2)21-15-19(13-14-23(21)31(35)36)16-28-25(33)12-6-4-3-5-9-20(32)10-7-8-11-24-26-22(17-42-24)29-27(34)30-26/h13-15,18,22,24,26H,3-12,16-17H2,1-2H3,(H,28,33)(H,37,38)(H2,29,30,34).
What are the key properties of methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate?
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate has a molecular weight of 628.69 g/mol, XLogP of 4.67, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate is sourced from PubChem (CID 159186888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).