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

C34H42N4O13S2 — CID 53340833

IUPAC1-[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
SMILESCC(OC(=O)C(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C34H42N4O13S2/c1-22(49-29(39)25(35-30(40)33(2,3)20-47-37(43)44)19-53-31(41)34(4,5)21-48-38(45)46)50-32(42)36(6)17-16-27(28-15-10-18-52-28)51-26-14-9-12-23-11-7-8-13-24(23)26/h7-15,18,22,25,27H,16-17,19-21H2,1-6H3,(H,35,40)/t22?,25?,27-/m0/s1
InChIKeyIZCHDHIIEKZIEZ-BCFFDTETSA-N
MW778.86 g/mol
LogP5.58
Rot. Bonds20

About 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

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 (PubChem CID 53340833) has the molecular formula C34H42N4O13S2 and a molecular weight of 778.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID53340833
Molecular FormulaC34H42N4O13S2
Molecular Weight778.86 g/mol
Exact Mass778.22
IUPAC Name1-[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
SMILESCC(OC(=O)C(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C34H42N4O13S2/c1-22(49-29(39)25(35-30(40)33(2,3)20-47-37(43)44)19-53-31(41)34(4,5)21-48-38(45)46)50-32(42)36(6)17-16-27(28-15-10-18-52-28)51-26-14-9-12-23-11-7-8-13-24(23)26/h7-15,18,22,25,27H,16-17,19-21H2,1-6H3,(H,35,40)/t22?,25?,27-/m0/s1
InChIKeyIZCHDHIIEKZIEZ-BCFFDTETSA-N
XLogP5.58
TPSA215.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)C(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.
What is the InChIKey of 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?
The InChIKey is IZCHDHIIEKZIEZ-BCFFDTETSA-N. The full InChI is InChI=1S/C34H42N4O13S2/c1-22(49-29(39)25(35-30(40)33(2,3)20-47-37(43)44)19-53-31(41)34(4,5)21-48-38(45)46)50-32(42)36(6)17-16-27(28-15-10-18-52-28)51-26-14-9-12-23-11-7-8-13-24(23)26/h7-15,18,22,25,27H,16-17,19-21H2,1-6H3,(H,35,40)/t22?,25?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 778.86 g/mol, XLogP of 5.58, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53340833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).