1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate

C32H41N3O9S2 — CID 67328304

IUPAC1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate
SMILESCSCCC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C32H41N3O9S2/c1-22(21-28(29-15-10-19-46-29)44-27-14-9-12-24-11-6-7-13-25(24)27)33-32(38)43-23(2)42-31(37)26(17-20-45-3)34-30(36)16-5-4-8-18-41-35(39)40/h6-7,9-15,19,22-23,26,28H,4-5,8,16-18,20-21H2,1-3H3,(H,33,38)(H,34,36)/t22?,23?,26?,28-/m0/s1
InChIKeyIGJDOHYWNUHGMX-OVQJNNMXSA-N
MW675.83 g/mol
LogP6.42
Rot. Bonds20

About 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate

1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate (PubChem CID 67328304) has the molecular formula C32H41N3O9S2 and a molecular weight of 675.83 g/mol. Its IUPAC name is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate.

Molecular Properties

Compound Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate
PubChem CID67328304
Molecular FormulaC32H41N3O9S2
Molecular Weight675.83 g/mol
Exact Mass675.23
IUPAC Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate
SMILESCSCCC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C32H41N3O9S2/c1-22(21-28(29-15-10-19-46-29)44-27-14-9-12-24-11-6-7-13-25(24)27)33-32(38)43-23(2)42-31(37)26(17-20-45-3)34-30(36)16-5-4-8-18-41-35(39)40/h6-7,9-15,19,22-23,26,28H,4-5,8,16-18,20-21H2,1-3H3,(H,33,38)(H,34,36)/t22?,23?,26?,28-/m0/s1
InChIKeyIGJDOHYWNUHGMX-OVQJNNMXSA-N
XLogP6.42
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate
CID 53308754
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
CID 53340711
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-3-(2,2-dimethyl-3-nitrooxypropanoyl)sulfanylpropanoate
CID 53340833
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
CID 53340834
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
CID 53340835
[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate
CID 53340836
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate
CID 67327241
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate
CID 67327533
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 3-(2-nitrooxyethoxy)propanoate
CID 67328382
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
CID 67328830
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate
CID 67354578
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-bis[(dihydroxyamino)oxy]hexanoate
CID 68252546

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate?
The IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate (CID 67328304) is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate.
What is the SMILES notation for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate?
The canonical SMILES for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate is CSCCC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1.
What is the InChIKey of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate?
The InChIKey is IGJDOHYWNUHGMX-OVQJNNMXSA-N. The full InChI is InChI=1S/C32H41N3O9S2/c1-22(21-28(29-15-10-19-46-29)44-27-14-9-12-24-11-6-7-13-25(24)27)33-32(38)43-23(2)42-31(37)26(17-20-45-3)34-30(36)16-5-4-8-18-41-35(39)40/h6-7,9-15,19,22-23,26,28H,4-5,8,16-18,20-21H2,1-3H3,(H,33,38)(H,34,36)/t22?,23?,26?,28-/m0/s1.
What are the key properties of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate?
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate has a molecular weight of 675.83 g/mol, XLogP of 6.42, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-methylsulfanyl-2-(6-nitrooxyhexanoylamino)butanoate is sourced from PubChem (CID 67328304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).