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

C31H39N3O9S2 — CID 67328830

IUPAC1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C31H39N3O9S2/c1-20(18-26(27-14-9-16-45-27)43-25-13-8-11-22-10-6-7-12-23(22)25)32-30(37)42-21(2)41-28(35)24(15-17-44-5)33-29(36)31(3,4)19-40-34(38)39/h6-14,16,20-21,24,26H,15,17-19H2,1-5H3,(H,32,37)(H,33,36)/t20?,21?,24?,26-/m0/s1
InChIKeyFACVGHXBEHZZDV-QEBWWEAUSA-N
MW661.80 g/mol
LogP5.89
Rot. Bonds17

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

1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 67328830) has the molecular formula C31H39N3O9S2 and a molecular weight of 661.80 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-nitrooxypropanoyl)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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
PubChem CID67328830
Molecular FormulaC31H39N3O9S2
Molecular Weight661.80 g/mol
Exact Mass661.21
IUPAC Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)C(C)(C)CO[N+](=O)[O-])C(=O)OC(C)OC(=O)NC(C)C[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C31H39N3O9S2/c1-20(18-26(27-14-9-16-45-27)43-25-13-8-11-22-10-6-7-12-23(22)25)32-30(37)42-21(2)41-28(35)24(15-17-44-5)33-29(36)31(3,4)19-40-34(38)39/h6-14,16,20-21,24,26H,15,17-19H2,1-5H3,(H,32,37)(H,33,36)/t20?,21?,24?,26-/m0/s1
InChIKeyFACVGHXBEHZZDV-QEBWWEAUSA-N
XLogP5.89
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.89
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'}

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

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

Launch Full Analysis

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-nitrooxypropanoyl)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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate (CID 67328830) is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)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-nitrooxypropanoyl)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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)C(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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is FACVGHXBEHZZDV-QEBWWEAUSA-N. The full InChI is InChI=1S/C31H39N3O9S2/c1-20(18-26(27-14-9-16-45-27)43-25-13-8-11-22-10-6-7-12-23(22)25)32-30(37)42-21(2)41-28(35)24(15-17-44-5)33-29(36)31(3,4)19-40-34(38)39/h6-14,16,20-21,24,26H,15,17-19H2,1-5H3,(H,32,37)(H,33,36)/t20?,21?,24?,26-/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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate?
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 661.80 g/mol, XLogP of 5.89, 17 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-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67328830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).