1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate

C31H41N3O8S2 — CID 67354578

IUPAC1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NCC(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C31H41N3O8S2/c1-21(18-27(28-14-9-16-44-28)42-26-13-8-11-23-10-6-7-12-24(23)26)33-30(36)41-22(2)40-29(35)25(15-17-43-5)32-19-31(3,4)20-39-34(37)38/h6-14,16,21-22,25,27,32H,15,17-20H2,1-5H3,(H,33,36)/t21?,22?,25?,27-/m0/s1
InChIKeySBIPZOUQSJTVNX-KIAIGPTDSA-N
MW647.82 g/mol
LogP6.36
Rot. Bonds18

About 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate

1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate (PubChem CID 67354578) has the molecular formula C31H41N3O8S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate
PubChem CID67354578
Molecular FormulaC31H41N3O8S2
Molecular Weight647.82 g/mol
Exact Mass647.23
IUPAC Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NCC(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C31H41N3O8S2/c1-21(18-27(28-14-9-16-44-28)42-26-13-8-11-23-10-6-7-12-24(23)26)33-30(36)41-22(2)40-29(35)25(15-17-43-5)32-19-31(3,4)20-39-34(37)38/h6-14,16,21-22,25,27,32H,15,17-20H2,1-5H3,(H,33,36)/t21?,22?,25?,27-/m0/s1
InChIKeySBIPZOUQSJTVNX-KIAIGPTDSA-N
XLogP6.36
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 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) is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate is CSCCC(NCC(C)(C)CO[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 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SBIPZOUQSJTVNX-KIAIGPTDSA-N. The full InChI is InChI=1S/C31H41N3O8S2/c1-21(18-27(28-14-9-16-44-28)42-26-13-8-11-23-10-6-7-12-24(23)26)33-30(36)41-22(2)40-29(35)25(15-17-43-5)32-19-31(3,4)20-39-34(37)38/h6-14,16,21-22,25,27,32H,15,17-20H2,1-5H3,(H,33,36)/t21?,22?,25?,27-/m0/s1.
What are the key properties of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate?
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 647.82 g/mol, XLogP of 6.36, 18 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 2-[(2,2-dimethyl-3-nitrooxypropyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67354578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).